Casticin
PubChem CID: 5315263
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| Compound Synonyms | Casticin, Vitexicarpin, 479-91-4, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one, Quercetagetin 3,6,7,4'-tetramethyl ether, 3',5-Dihydroxy-3,4',6,7-tetramethoxyflavone, UNII-753GT729OU, 3,6,7,4'-Tetra-O-methyl-5,3'-dihydroxyflavone, CHEBI:69355, 753GT729OU, DTXSID80197326, 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-, CASTICIN (USP-RS), CASTICIN [USP-RS], 5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,6,7-trimethoxy-chromen-4-one, Casticin(Vitexicarpin), Casticine, Casticin (Standard), MFCD00210481, 5,3'-dihydroxy-3,6,7,4'-tetramethoxyflavone, Casticin, analytical standard, SCHEMBL382354, CHEMBL452767, HY-N0516R, DTXCID90119817, 3,6,7,4'-tetramethylquercetagetin, HY-N0516, LMPK12113010, s9288, AKOS015896773, AC-6085, CCG-268348, FV73793, NCGC00482751-01, LS-14708, DB-050211, CS-0009055, 5,12-Dihydroxy-2,6,7,13-tetramethoxyflavone, Casticin, primary pharmaceutical reference standard, Q15228129, Casticin, 5,3'-Dihydroxy-3,6,7,4'-Tetramethoxyflavone, Casticin, United States Pharmacopeia (USP) Reference Standard, 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-benzopyran-4-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccoccccccc6)O))OC))))))cc=O)c6cc%10OC)))O))))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJQLSMYMOKWUJG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.077 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 2.525 |
| Synonyms | 3',5-Dihydroxy-3,4',6,7-tetramethoxyflavone, 3,6,7,4'-Tetra-O-methyl-5,3'-dihydroxyflavone, 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one, Quercetagetin 3,6,7,4'-tetramethyl ether, Vitexicarpin, 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-benzopyran-4-one, 9ci, VX-5 CPD, casticin, vitexicarpin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Casticin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 374.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.8696575185185194 |
| Inchi | InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Abies Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acacia Pycnantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1195115 - 4. Outgoing r'ship
FOUND_INto/from Acrocomia Sclerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Afrocarpus Falcatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Albizia Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Alkanna Hirsutissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aloe Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Amsinckia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Asterogyne Martiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Avrainvillea Nigricans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Baccharis Magellanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Beilschmiedia Volckii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Berkheya Zeyheri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Bromelia Pinguin (Plant) Rel Props:Reference:ISBN:9788172360481 - 20. Outgoing r'ship
FOUND_INto/from Buddleja Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Calea Megacephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Callicarpa Pilosissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Canella Winterana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Carlina Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Castanopsis Eyrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Chrysosplenium Echinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Chrysosplenium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Chrysosplenium Tosaense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Cirsium Tanakae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Cordyline Indivisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Corydalis Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Daphne Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Delphinium Campylocentrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Delphinium Hybr (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Digitalis Thapsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Disepalum Plagioneurum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Dovyalis Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Drosera Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Drypetes Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Eremophila Mitchellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Eremophila Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Ericameria Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Eriostemon Thryptomenoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Eucalyptus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Eucalyptus Decorticans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Eumorphia Sericea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Eupatorium Birmanicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Euryops Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Fagraea Fragrans (Plant) Rel Props:Source_db:npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Flemingia Chappar (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Garcinia Pseudoguttifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Grindelia Nana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Gutierrezia Microcephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Hakea Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Haloxylon Salicornicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Heliotropium Eichwaldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Holarrhena Febrifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Hopea Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Hypericum Carinatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Ibervillea Sonorae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Impatiens Siculifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Jasminum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
FOUND_INto/from Jasonia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
FOUND_INto/from Laetia Corymbulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
FOUND_INto/from Leucanthemum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 69. Outgoing r'ship
FOUND_INto/from Ligularia Lamarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Lippia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Litsea Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 72. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 73. Outgoing r'ship
FOUND_INto/from Melaleuca Uncinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 74. Outgoing r'ship
FOUND_INto/from Mentha Pulegiformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 75. Outgoing r'ship
FOUND_INto/from Narcissus Obesus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 76. Outgoing r'ship
FOUND_INto/from Nephelium Mutabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 77. Outgoing r'ship
FOUND_INto/from Nicotiana Debneyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 78. Outgoing r'ship
FOUND_INto/from Ocotea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 79. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 80. Outgoing r'ship
FOUND_INto/from Persea Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 81. Outgoing r'ship
FOUND_INto/from Phegopteris Bukoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 82. Outgoing r'ship
FOUND_INto/from Picris Radicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 83. Outgoing r'ship
FOUND_INto/from Pinus Picea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 84. Outgoing r'ship
FOUND_INto/from Piper Aequale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 85. Outgoing r'ship
FOUND_INto/from Polygonum Mite (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 86. Outgoing r'ship
FOUND_INto/from Primula Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 87. Outgoing r'ship
FOUND_INto/from Rabdosia Loxothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 88. Outgoing r'ship
FOUND_INto/from Rhododendron Ferrugineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 89. Outgoing r'ship
FOUND_INto/from Rodgersia Podophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 90. Outgoing r'ship
FOUND_INto/from Salvia Digitaloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 91. Outgoing r'ship
FOUND_INto/from Salvia Nubicola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 92. Outgoing r'ship
FOUND_INto/from Scabiosa Atropurpurea (Plant) Rel Props:Source_db:npass_chem_all - 93. Outgoing r'ship
FOUND_INto/from Scapania Nemorea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 94. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 95. Outgoing r'ship
FOUND_INto/from Senecio Tricephalus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 96. Outgoing r'ship
FOUND_INto/from Solanum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 97. Outgoing r'ship
FOUND_INto/from Sophora Exigua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 98. Outgoing r'ship
FOUND_INto/from Sporobolus Cynosuroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 99. Outgoing r'ship
FOUND_INto/from Thalictrum Cultratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 100. Outgoing r'ship
FOUND_INto/from Thermopsis Alpina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 101. Outgoing r'ship
FOUND_INto/from Trichomanes Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 102. Outgoing r'ship
FOUND_INto/from Turricula Parryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 103. Outgoing r'ship
FOUND_INto/from Uncaria Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 104. Outgoing r'ship
FOUND_INto/from Vallaris Solanacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 105. Outgoing r'ship
FOUND_INto/from Veronicastrum Virginicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 106. Outgoing r'ship
FOUND_INto/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 107. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 108. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 109. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 110. Outgoing r'ship
FOUND_INto/from Xanthium Pungens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 111. Outgoing r'ship
FOUND_INto/from Yucca Aloifolia (Plant) Rel Props:Source_db:npass_chem_all