3,4,4',5,7-Flavanpentol
PubChem CID: 3286789
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| Compound Synonyms | Leucopelargonidin, 520-17-2, 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol, 3,4,4',5,7-Flavanpentol, 2H-Benzopyran-3,4,5,7-tetrol, 3,4-dihydro-2-(4-hydroxyphenyl)-, 2-(4-hydroxyphenyl)chromane-3,4,5,7-tetraol, SCHEMBL18196214, DTXSID20966331, CHEBI:190342, 3,4,5,7,4'-pentahydroxyflavan, HY-N11412, DA-64927, FL158279, CS-0643487 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Flavandiols (Leucoanthocyanidins) |
| Deep Smiles | Occcccc6))COcccO)ccc6CC%10O))O)))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Flavonoids |
| Description | Leucopelargonidin is a member of the class of compounds known as leucoanthocyanidins. Leucoanthocyanidins are flavonoids consisting of a flavan (3,4-dihydro-2-phenyl-2H-1-benzopyran) moiety that carries two hydroxy groups at the C3- and C4-positions. Leucopelargonidin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Leucopelargonidin can be found in a number of food items such as narrowleaf cattail, pepper (c. pubescens), macadamia nut (m. tetraphylla), and abiyuch, which makes leucopelargonidin a potential biomarker for the consumption of these food products. Leucopelargonidin is a colorless chemical compound related to leucoanthocyanins. It can be found in Albizia lebbeck (East Indian walnut), in the fruit of Anacardium occidentale (Cashew), in the fruit of Areca catechu (Areca nut), in the fruit of Hydnocarpus wightiana (Hindi Chaulmoogra), in the rhizome of Rumex hymenosepalus (Arizona dock), in Zea Mays (Corn) and in Ziziphus jujuba (Chinese date) . |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3ccccc3O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSVMLWOLZHGCQX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -3.19 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.17 |
| Synonyms | 3,4-Dihydro-2-(4-hydroxyphenyl)-2H-1-benzopyran-3,4,5,7-tetrol, 9CI, 3,4-Pelargidandiol, 3,4,4',5,7-Flavanpentol, 3,4,5,7,4'-Flavanpentol, Goratensidin, Leucopelargonidin, Leucopelargonidinol, leucopelargonidin |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | 3,4,4',5,7-Flavanpentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 290.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4123373428571426 |
| Inchi | InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H |
| Smiles | C1=CC(=CC=C1C2C(C(C3=C(C=C(C=C3O2)O)O)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 Adiantum Pedatum (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Adiantum Venustum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363130 - 3. Outgoing r'ship
FOUND_INto/from Albizia Lebbeck (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788172360481; ISBN:9788172363178 - 4. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Areca Catechu (Plant) Rel Props:Reference:ISBN:9788172362140 - 6. Outgoing r'ship
FOUND_INto/from Casearia Esculenta (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375 - 7. Outgoing r'ship
FOUND_INto/from Casearia Ovata (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 8. Outgoing r'ship
FOUND_INto/from Cassia Fistula (Plant) Rel Props:Reference:ISBN:9770972795006 - 9. Outgoing r'ship
FOUND_INto/from Cissus Repens (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 10. Outgoing r'ship
FOUND_INto/from Connarus Monocarpus (Plant) Rel Props:Reference:ISBN:9770972795006 - 11. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Desmodium Oojeinense (Plant) Rel Props:Reference:ISBN:9780387706375 - 13. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Ficus Benghalensis (Plant) Rel Props:Reference:ISBN:9780387706375 - 15. Outgoing r'ship
FOUND_INto/from Hydnocarpus Kurzii (Plant) Rel Props:Reference:ISBN:9770972795006 - 16. Outgoing r'ship
FOUND_INto/from Malus Communis (Plant) Rel Props:Reference:ISBN:9788185042053 - 17. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Reference:ISBN:9788185042053 - 18. Outgoing r'ship
FOUND_INto/from Malus Sylvestris (Plant) Rel Props:Reference:ISBN:9788185042053 - 19. Outgoing r'ship
FOUND_INto/from Manilkara Zapota (Plant) Rel Props:Reference:ISBN:9770972795006 - 20. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Pseudarthria Viscida (Plant) Rel Props:Reference:ISBN:9780387706375 - 22. Outgoing r'ship
FOUND_INto/from Quercus Incana (Plant) Rel Props:Reference:ISBN:9780387706375 - 23. Outgoing r'ship
FOUND_INto/from Quercus Robur (Plant) Rel Props:Reference:ISBN:9788185042053 - 24. Outgoing r'ship
FOUND_INto/from Rourea Minor (Plant) Rel Props:Reference:ISBN:9788185042084 - 25. Outgoing r'ship
FOUND_INto/from Salacia Chinensis (Plant) Rel Props:Reference:ISBN:9788185042053 - 26. Outgoing r'ship
FOUND_INto/from Saraca Asoca (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788171360536; ISBN:9788172363178; ISBN:9788185042114 - 27. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 28. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all - 29. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042053