5,7,4'-Trihydroxy-3,8-dimethoxyflavone
PubChem CID: 13983738
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| Compound Synonyms | 3,8-Dimethylherbacetin, 5,7,4'-Trihydroxy-3,8-dimethoxyflavone, Herbacetin 3,8-dimethyl ether, LMPK12113156 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccoccc6=O))cO)ccc6OC)))O)))))))cccccc6))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEXFTGWTWYZALN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.831 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.566 |
| Synonyms | 3,8-dimethoxy-4',5,7-trihydroxyflavone, herbacetin-3,8-dimethyl ether |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 5,7,4'-Trihydroxy-3,8-dimethoxyflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5943437333333335 |
| Inchi | InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3 |
| Smiles | COC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pycnantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acronychia Vestita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Afrocarpus Falcatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Asterogyne Martiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Baccharis Magellanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Baccharis Sarothroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Beilschmiedia Volckii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Berkheya Zeyheri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Bryophyllum Pinnatum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 12. Outgoing r'ship
FOUND_INto/from Canella Winterana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Carlina Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Chrysosplenium Echinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Cirsium Tanakae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Cyanostegia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Cyanostegia Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Daphne Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Ericameria Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Eriostemon Thryptomenoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Eumorphia Sericea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Eupatorium Birmanicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Fagonia Cretica (Plant) Rel Props:Reference:ISBN:9788172362300 - 26. Outgoing r'ship
FOUND_INto/from Flemingia Chappar (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Garcinia Pseudoguttifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Gutierrezia Microcephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Heliotropium Eichwaldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Helleborus Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Larrea Tridentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Ligularia Lamarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Lippia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Narcissus Obesus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Nicotiana Debneyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Ocotea Bullata (Plant) Rel Props:Source_db:npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Ocotea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Salvia Digitaloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Smilax Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Sophora Exigua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Sporobolus Cynosuroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Thalictrum Cultratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Thermopsis Alpina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Trichosanthes Dioica (Plant) Rel Props:Source_db:npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Turricula Parryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Uncaria Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Xanthium Pungens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all