Gambiriin B1
PubChem CID: 16203169
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| Compound Synonyms | Gambiriin B1, CHEBI:81328, C17775, Q27155266, 2-[[(2R,3S,8S,9R)-2,9-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-8-yl]methyl]benzene-1,3,5-triol |
|---|---|
| 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(CC2CC3CCC4CCC(C5CCCCC5)CC4C3C2C2CCCCC2)CC1 |
| Np Classifier Class | Flavan-3-ols, Proanthocyanins |
| Deep Smiles | OcccO)ccc6)O))C[C@@H]Occ[C@H]5cccccc6)O))O))))))cO[C@@H][C@H]Cc6cc%10)O))))O))cccccc6)O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(CC2OC3CCC4CCC(C5CCCCC5)OC4C3C2C2CCCCC2)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,3S,8S,9R)-2,9-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-8-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(CC2Oc3ccc4c(c3C2c2ccccc2)OC(c2ccccc2)CC4)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLOYODWMNGTCGH-SEGPTPNXSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -4.023 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.445 |
| Synonyms | gambiriin b1 |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Gambiriin B1 |
| 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)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27-,29+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@H]([C@@H](O3)CC4=C(C=C(C=C4O)O)O)C5=CC(=C(C=C5)O)O)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 |
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