(-)-Epiafzelechin
PubChem CID: 443639
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| Compound Synonyms | (-)-Epiafzelechin, 24808-04-6, epiafzelechin, epi-Afzelechin, EPIAFZELECHIN (2R,3R)(-), CHEBI:31028, (2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, 2,3-cis-epiafzelechin, 2H-1-benzopyran-3,5,7-triol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2R,3R)-, (2R,3R)-epiafzelechin, CHEMBL159303, (2R,3R)-2-(4-hydroxyphenyl)chromane-3,5,7-triol, Epiafzelechin, (-)-, Spectrum2_001755, Spectrum3_001685, (-)-epi-Afzelechin, Epiafzelechin, (-)-, epi-Afzelechin, ZWG9VB324Z, BSPBio_003210, SPECTRUM202178, SCHEMBL557061, SPBio_001890, KBio3_002430, DTXSID201316359, GLXC-17278, HY-N0943, BDBM50240892, CCG-38806, LMPK12020036, 3,4',5,7-Flavantetrol, (-)-, AKOS032948425, SDCCGMLS-0066933.P001, NCGC00178206-01, AS-79066, DA-59402, FE139053, 2-(4-hydroxyphenyl)chromane-3,5,7-triol, CS-0016076, E80545, SR-05000002523, Q4690888, SR-05000002523-1, BRD-K90607708-001-02-9, BRD-K90607708-001-03-7, (2R,3R)-2-(4-Hydroxy-phenyl)-chroman-3,5,7-triol, (2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, (2R,3R)-3,4-Dihydro-2-(4-hydroxyphenyl)-2H-1-benzopyran-3,5,7-triol, 2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2R-cis)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | Occcccc6))[C@H]OcccO)ccc6C[C@H]%10O))))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of Actinidia chinensis (kiwi fruit) and Juniperus communis (juniper). (-)-Epiafzelechin is found in kiwi, tea, and fruits. |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P23219, P35354, n.a., Q9Y6L6, Q9NPD5, O15056, O43426 |
| Iupac Name | (2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT30, NPT31 |
| Xlogp | 0.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxyflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O5 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3ccccc3O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSYUFYQTACJFML-UKRRQHHQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -2.676 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.002 |
| Synonyms | (-)-Epiafzelechin, Epi-afzelechin, (2R,3R)-Epiafzelechin, Epiafzelechin, (-)-epiafzelechin, (-)-epiafzelichin, (-)epiafzelechin, afzelechin, epi (-), epiafazelchin, epiafzelechin, epiafzelechin,, epiafzelechin,(_)- |
| Substituent Name | Flavan-3-ol, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3-hydroxyflavonoid, Flavan, 1-benzopyran, Benzopyran, Chromane, Resorcinol, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Secondary alcohol, Polyol, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | (-)-Epiafzelechin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.3720864 |
| Inchi | InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Flavan-3-ols |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Chinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172360818 - 3. Outgoing r'ship
FOUND_INto/from Artocarpus Dadah (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bauhinia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Canthium Berberidifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cassia Fistula (Plant) Rel Props:Reference:ISBN:9788172363178; ISBN:9788185042114; ISBN:9788185042138 - 8. Outgoing r'ship
FOUND_INto/from Cassia Javanica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 9. Outgoing r'ship
FOUND_INto/from Cassia Roxburghii (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362089 - 10. Outgoing r'ship
FOUND_INto/from Cassia Sieberiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Crateva Nurvala (Plant) Rel Props:Reference:ISBN:9788172362133 - 13. Outgoing r'ship
FOUND_INto/from Crateva Religiosa (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788190648912 - 14. Outgoing r'ship
FOUND_INto/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Ephedra Distachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Ephedra Gerardiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Ephedra Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Ephedra Minuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 22. Outgoing r'ship
FOUND_INto/from Senegalia Catechu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Symplocos Racemosa (Plant) Rel Props:Reference:ISBN:9788185042145