Gambiriin B3
PubChem CID: 46173996
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| Compound Synonyms | Gambiriin B3, CHEBI:81330, DTXSID301101315, 76236-90-3, C17777, Q27155269, 2-[[(2R,3R,6S,7R)-3,7-Bis(3,4-dihydroxyphenyl)-2,3,6,7-tetrahydro-4,6-dihydroxy-5H-furo[3,2-g][1]benzopyran-2-yl]methyl]-1,3,5-benzenetriol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CC3CC4CC(C5CCCCC5)CCC4CC3C2C2CCCCC2)CC1 |
| Np Classifier Class | Flavan-3-ols, Proanthocyanins |
| Deep Smiles | OcccO)ccc6)O))C[C@H]Occ[C@H]5cccccc6)O))O))))))cO)ccc6)O[C@@H][C@H]C6)O))cccccc6)O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(CC2OC3CC4OC(C5CCCCC5)CCC4CC3C2C2CCCCC2)CC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H26O11 |
| Scaffold Graph Node Bond Level | c1ccc(CC2Oc3cc4c(cc3C2c2ccccc2)CCC(c2ccccc2)O4)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFCVTFZKQFEUKL-YJRUHBOJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -4.151 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.193 |
| Synonyms | gambiriin b3 |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Gambiriin B3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 562.5 |
| 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 | -5.68923813170732 |
| Inchi | InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)21(36)5-12)28-26(40-25)11-24-16(29(28)39)9-23(38)30(41-24)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-39H,9-10H2/t23-,25+,27-,30+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=CC3=C([C@H]([C@H](O3)CC4=C(C=C(C=C4O)O)O)C5=CC(=C(C=C5)O)O)C(=C21)O)C6=CC(=C(C=C6)O)O)O |
| Nring | 6.0 |
| 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