Xanthyletin
PubChem CID: 65188
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Xanthyletin, 553-19-5, Xanthyletine, 2,2-dimethylpyrano[3,2-g]chromen-8-one, UNII-3N789LD38N, Spectrum_000673, SpecPlus_000132, XANTHYLETIN [MI], CHEMBL303846, CHEBI:10073, DTXSID60203818, 3N789LD38N, 2,2-DIMETHYLCHROMENOCOUMARIN, 8,8-Dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one, 8,8-Dimethyl-8H-pyrano[3,2-g]chromen-2-one, 8,8-Dimethyl-2H,8H-benzo(1,2-b:5,4-b')dipyran-2-one, 8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one, 2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 8,8-dimethyl-, 7-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-6-ACRYLIC ACID .DELTA.-LACTONE, 2,2-dimethylpyrano(3,2-g)chromen-8-one, 2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 8,8-dimethyl-, Spectrum2_000365, Spectrum3_000124, Spectrum4_001401, Spectrum5_000162, BSPBio_001768, KBioGR_001782, KBioSS_001153, SPECTRUM100609, cid_65188, MLS000863611, DivK1c_006228, SPBio_000489, MEGxp0_000991, SCHEMBL2120500, ACon1_000507, KBio1_001172, KBio2_001153, KBio2_003721, KBio2_006289, KBio3_000928, DTXCID90126309, HMS2269H15, HY-N4116, 7-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-acrylic acid delta-lactone, BDBM50292575, CCG-38639, AKOS000278141, SDCCGMLS-0066430.P001, NCGC00095444-01, NCGC00095444-02, NCGC00095444-03, DA-59181, SMR000440697, XX163807, CS-0032126, C09317, E88696, AN-566/21182005, SR-01000780630, SR-01000780630-2, 8,8-Dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one #, BRD-K28108221-001-02-3, Q27108571 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCCC3CC2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | CCC)C=CccO6)cccc6)ccc=O)o6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Xanthyletin is a member of the class of compounds known as linear pyranocoumarins. Linear pyranocoumarins are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. Xanthyletin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Xanthyletin can be found in lemon, lime, mandarin orange (clementine, tangerine), and sweet orange, which makes xanthyletin a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CCC2CC3CCCOC3CC2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P04406, P22303, n.a., Q99714, B2RXH2, P51151, Q16637, Q27686, P10636, P00352, P02791, O15118, P15428, P04637, P06746, Q16236, Q96QE3, P83916, Q63470, P08659, P56817, P17405, Q99700, P43220, P63092, P38398, P00918, O43570, P00915, P43166, Q8N1Q1, Q16790, Q9NUW8, P9WQA3, O75874, P37840, Q9Y6L6, Q9NPD5 |
| Iupac Name | 2,2-dimethylpyrano[3,2-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1224, NPT204, NPT149, NPT48, NPT537, NPT93, NPT51, NPT94, NPT538, NPT151, NPT539, NPT59, NPT949, NPT947, NPT955, NPT3101, NPT948 |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOTBQNVNUBKJMS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.01 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.213 |
| Synonyms | 2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 8,8-dimethyl-, 8,8-Dimethyl-2H,8H-benzo(1,2-b:5,4-b')dipyran-2-one, 8,8-Dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one, Xanthyletin, Xanthyletine, 2,2-dimethylchromeno coumarin (xanthyletin), xanthyletin, xanthyletine |
| Esol Class | Soluble |
| Functional Groups | c=O, cC=CC, cOC, coc |
| Compound Name | Xanthyletin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 228.24 |
| 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 | -2.4086255176470583 |
| Inchi | InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Acanthophyllum Sordidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Habaense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Agnorhiza Bolanderi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Anagallis Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Anaxagorea Clavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aphelandra Chamissoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Araujia Sericifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Aria Pallescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Arnica Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Artemisia Monogyna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788172360818 - 14. Outgoing r'ship
FOUND_INto/from Atalantia Racemosa (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 15. Outgoing r'ship
FOUND_INto/from Bassia Butyracea (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Bauhinia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Beyeria Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Bougainvillea Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Bryopsis Pennata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Bursaria Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Chloranthus Tianmushanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Chloroxylon Swietenia (Plant) Rel Props:Reference:ISBN:9788185042084 - 24. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Chromolaena Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Cirsium Canum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Citrus Aurantifolia (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481 - 30. Outgoing r'ship
FOUND_INto/from Citrus Hassaku (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Citrus Jambhiri (Plant) Rel Props:Source_db:npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12641334 - 33. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 35. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:ISBN:9788172360481 - 37. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Citrus Rugulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Citrus Tachibana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Citrus Tamurana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Citrus Tankan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Reference:ISBN:9788185042138 - 44. Outgoing r'ship
FOUND_INto/from Dendrosenecio Kilimanjari (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Dipterocarpus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Drosera Peltata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Dysoxylum Malabaricum (Plant) Rel Props:Reference:ISBN:9770972795006 - 48. Outgoing r'ship
FOUND_INto/from Echinops Amplexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Epaltes Gariepina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Ficus Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Gardenia Fosbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Ilex Affinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Isodon Kameba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Luvunga Eleutherandra (Plant) Rel Props:Reference:ISBN:9770972795006 - 57. Outgoing r'ship
FOUND_INto/from Luvunga Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Odixia Angusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Opuntia Vulgaris (Plant) Rel Props:Source_db:npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Panax Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Piper Hancei (Plant) Rel Props:Source_db:npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Pleiospermium Alatum (Plant) Rel Props:Reference:ISBN:9770972795006 - 63. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Podocarpus Henckelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Polyalthia Stenopetala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
FOUND_INto/from Prosopis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
FOUND_INto/from Prunus Laurocerasus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
FOUND_INto/from Pseudotsuga Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 69. Outgoing r'ship
FOUND_INto/from Pteris Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Pterocarpus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Quercus Aegilops (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 72. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 73. Outgoing r'ship
FOUND_INto/from Roemeria Refracta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 74. Outgoing r'ship
FOUND_INto/from Rosa Transmorrisonensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 75. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 76. Outgoing r'ship
FOUND_INto/from Salvia Lasiantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 77. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 78. Outgoing r'ship
FOUND_INto/from Securidaca Inappendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 79. Outgoing r'ship
FOUND_INto/from Senecio Squalidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 80. Outgoing r'ship
FOUND_INto/from Seriphidium Cinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 81. Outgoing r'ship
FOUND_INto/from Sesbania Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 82. Outgoing r'ship
FOUND_INto/from Simira Eliezeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 83. Outgoing r'ship
FOUND_INto/from Stenostomum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 84. Outgoing r'ship
FOUND_INto/from Strophanthus Hispidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 85. Outgoing r'ship
FOUND_INto/from Strychnos Henningsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 86. Outgoing r'ship
FOUND_INto/from Taxodium Mucronatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 87. Outgoing r'ship
FOUND_INto/from Uncaria Perrottetii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 88. Outgoing r'ship
FOUND_INto/from Vernonia Scorpioides (Plant) Rel Props:Source_db:npass_chem_all - 89. Outgoing r'ship
FOUND_INto/from Vitex Madiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 90. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 91. Outgoing r'ship
FOUND_INto/from Zanthoxylum Americanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all