Gambiriin A2
PubChem CID: 16203168
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| Compound Synonyms | Gambiriin A2, (2S,3S)-2-(3,4-dihydroxyphenyl)-8-[(1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol, (2S,3S)-2-(3,4-dihydroxyphenyl)-8-((1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl)-3,4-dihydro-2H-chromene-3,5,7-triol, CHEMBL5220293, CHEBI:81326, C17773, Q27155264, 76250-48-1 |
|---|---|
| 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)C2CCCC3CCC(C4CCCCC4)CC32)CC1 |
| Np Classifier Class | Chalcones, Flavan-3-ols, Flavonolignans |
| Deep Smiles | OcccO)ccc6)O))C[C@@H][C@@H]ccO)cccc6O[C@H][C@H]C6)O))cccccc6)O))O)))))))))O)))))cccccc6)O))O))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(CCC(C2CCCCC2)C2CCCC3CCC(C4CCCCC4)OC32)CC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S)-2-(3,4-dihydroxyphenyl)-8-[(1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H28O12 |
| Scaffold Graph Node Bond Level | c1ccc(CCC(c2ccccc2)c2cccc3c2OC(c2ccccc2)CC3)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAOPKIFUFWCDQZ-CXXWFMJBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -3.522 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.479 |
| Synonyms | gambiriin a2 |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Gambiriin A2 |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -5.160917542857146 |
| Inchi | InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26-,27-,29-/m0/s1 |
| Smiles | C1[C@@H]([C@@H](OC2=C1C(=CC(=C2[C@@H](C3=CC(=C(C=C3)O)O)[C@H](CC4=C(C=C(C=C4O)O)O)O)O)O)C5=CC(=C(C=C5)O)O)O |
| Nring | 5.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all