(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21636600
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL4361273 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC3C2CCC2C3CCC3C2CCC2(CCC4CCCCC4)CCCCC32)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O)))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC3C2CCC2C3CCC3C2CCC2(COC4CCCCO4)CCCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H70O14 |
| Scaffold Graph Node Bond Level | C1=C2C(CCC3(COC4CCCCO4)CCCCC23)C2CCC3C(COC4CCCCO4)CCCC3C2C1 |
| Inchi Key | MPYXSUXOGIBNAU-DZRQGSMDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | gymnema saponin ii, gymnemasaponin-ii |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 798.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 798.477 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 799.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H70O14/c1-37(2)13-14-42(20-54-36-34(52)32(50)30(48)24(18-44)56-36)22(15-37)21-7-8-26-38(3)11-10-27(45)39(4,19-53-35-33(51)31(49)29(47)23(17-43)55-35)25(38)9-12-40(26,5)41(21,6)16-28(42)46/h7,22-36,43-52H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35+,36+,38-,39-,40+,41+,42+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gymnema Sylvestre (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279