Bilobetin
PubChem CID: 5315459
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| Compound Synonyms | Bilobetin, 521-32-4, 4'-Monomethylamentoflavone, 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, AJ4UE8X6JZ, 3''',8-Biflavone, 4',5,5'',7,7''-pentahydroxy-4'''-methoxy-, 8-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 8-(5-(5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-2-YL)-2-METHOXYPHENYL)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE, 8-(5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, 8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, Bilobetin (Standard), UNII-AJ4UE8X6JZ, SCHEMBL13485655, HY-N2118R, DTXSID70200095, CHEBI:192880, BDBM513134, acs.jmedchem.1c00409_ST.731, HY-N2118, MFCD00597036, AKOS032948310, FB73963, 5,7-Dihydroxy-8-[2-methoxy-5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenyl]-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, AC-34039, MS-30093, DB-050151, CS-0018638, A871059, Biflavonoid-flavone base + 3O and flavone base + 2O + 1MeO, 4',5,5'',7,7''-Pentahydroxy-4'''-methoxy-3''',8-Biflavone, 4H-1-BENZOPYRAN-4-ONE, 8-(5-(5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-2-YL)-2-METHOXYPHENYL)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-, 8-(5-(5,7-BIS(OXIDANYL)-4-OXIDANYLIDENE-CHROMEN-2-YL)-2-METHOXY-PHENYL)-2-(4-HYDROXYPHENYL)-5,7-BIS(OXIDANYL)CHROMEN-4-ONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6ccO)cccc6occc6=O)))cccccc6))O)))))))))O)))))))ccc=O)cco6)cccc6O)))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Description | From Ginkgo biloba (ginkgo). Bilobetin is found in ginkgo nuts and fats and oils. |
| Scaffold Graph Node Level | OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P43235, P56817, P0C6X7, n.a., P08253, P08254, P14780, P05067 |
| Iupac Name | 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT740, NPT280, NPT78 |
| Xlogp | 5.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Biflavonoids and polyflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H20O10 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWEIJEPIYMAGTH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.032258064516129 |
| Logs | -2.604 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 0.529 |
| Synonyms | 3''',8-Biflavone, 4',5,5'',7,7''-pentahydroxy-4'''-methoxy-, 4'-Monomethylamentoflavone, 4',5,5'',7,7''-pentahydroxy-4'''-methoxy-3''',8-biflavone, Bilobetin, 4',5,5'',7,7''-Pentahydroxy-4'''-methoxy-3''',8-biflavone, bilobetin |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Bilobetin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 552.5 |
| Gi Absorption | False |
| 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 | False |
| Esol | -5.960405175609758 |
| Inchi | InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3 |
| Smiles | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O |
| Nring | 12.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Bidwillii (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Koreana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cycas Circinalis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Cycas Rumphii (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Podocarpus Elongatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all; Reference:ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Selaginella Pulvinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Zamia Angustifolia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042084