Deacylgymnemic acid
PubChem CID: 129465
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| Compound Synonyms | Deacylgymnemic acid, 121686-42-8, (2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8R,8aR,9S,10S,12aR,14bR)-8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16beta,21beta,22alpha)-16,21,22,23,28-pentahydroxyolean-12-en-3-yl, Deacylgymnemate, SCHEMBL17332282, DTXSID20923929, 3-O-beta-D-Glucuronopyranosyl gymnemagenin, 16,21,22,23,28-Pentahydroxyolean-12-en-3-yl hexopyranosiduronic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 218.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCC)CCC[C@]C6CC[C@@]C6CC=C[C@@]6C)C[C@@H]O)[C@@][C@@H]6CC[C@@H][C@H]6O))O))C)C))))CO))))))))))C)))))C))))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8R,8aR,9S,10S,12aR,14bR)-8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H58O12 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 |
| Inchi Key | NXUZSZLFZAMZLC-BNLARJOSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-o-beta-d-glucuronopyranosyl-gymnemagenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Deacylgymnemic acid |
| Exact Mass | 682.393 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.393 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 682.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H58O12/c1-31(2)13-18-17-7-8-20-32(3)11-10-22(47-30-25(42)23(40)24(41)26(48-30)29(45)46)33(4,15-37)19(32)9-12-34(20,5)35(17,6)14-21(39)36(18,16-38)28(44)27(31)43/h7,18-28,30,37-44H,8-16H2,1-6H3,(H,45,46)/t18-,19?,20?,21-,22?,23+,24+,25-,26+,27-,28-,30-,32+,33?,34-,35-,36+/m1/s1 |
| Smiles | C[C@]12CCC(C(C1CC[C@@]3(C2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC([C@@H]([C@H]5O)O)(C)C)CO)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)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:ISBN:9788171360536