Gambiriin A3
PubChem CID: 46173995
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| Compound Synonyms | Gambiriin A3, CHEBI:81327, C17774, Q27155265, 76236-92-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 232.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC(C2CCCCC2)C2CCC3CC(C4CCCCC4)CCC3C2)CC1 |
| Np Classifier Class | Flavan-3-ols, Flavonolignans |
| Deep Smiles | OcccO)ccc6)O))C[C@@H][C@@H]ccO)cccc6O))C[C@@H][C@H]O6)cccccc6)O))O))))))O))))))))cccccc6)O))O))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(CCC(C2CCCCC2)C2CCC3OC(C4CCCCC4)CCC3C2)CC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H28O12 |
| Scaffold Graph Node Bond Level | c1ccc(CCC(c2ccccc2)c2ccc3c(c2)CCC(c2ccccc2)O3)cc1 |
| Inchi Key | MIFNNWIZHGVHPR-BKVCSMAQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | gambiriin a3 |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Gambiriin A3 |
| Exact Mass | 580.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 580.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-23(38)27(12-1-3-17(32)21(36)5-12)28-24(39)11-26-16(29(28)41)10-25(40)30(42-26)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-41H,9-10H2/t23-,25-,27-,30+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H](C3=CC(=C(C=C3)O)O)[C@H](CC4=C(C=C(C=C4O)O)O)O)O)C5=CC(=C(C=C5)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Gambir (Plant) Rel Props:Reference:ISBN:9788185042114