Gymnemic acid II
PubChem CID: 91617872
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Gymnemic acid II, (+)-Gymnemic acid II, Gymnemic acid ii, (+)-, UNII-CUN60G2ITS, CUN60G2ITS, 122144-48-3, beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16beta,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-((2S)-2-methyl-1-oxobutoxy)olean-12-en-3-yl, GYMNEMIC ACID II (CONSTITUENT OF GYMNEMA) [DSC], .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.ALPHA.,16.BETA.,21.BETA.,22.ALPHA.)-28-(ACETYLOXY)-16,22,23-TRIHYDROXY-21-((2S)-2-METHYL-1-OXOBUTOXY)OLEAN-12-EN-3-YL, Gymnemate II, (2S,3S,4S,5R,6R)-6-(((3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-((2S)-2-methylbutanoyl)oxy-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, (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(2S)-2-methylbutanoyl]oxy-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, GYMNEMIC ACID II (CONSTITUENT OF GYMNEMA), Q27275803 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 230.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | CC[C@@H]C=O)O[C@H][C@H]O)[C@]COC=O)C))))[C@@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))[C@@H]6CC%10C)C)))))C)))))))))C |
| Heavy Atom Count | 57.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(2S)-2-methylbutanoyl]oxy-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 | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H68O14 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 |
| Inchi Key | IWLKKMZNFBKYCF-GAZXINLWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | gymnemic acid ii |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(=O)OC, CC=C(C)C, CO, COC(C)=O, CO[C@@H](C)OC |
| Compound Name | Gymnemic acid II |
| Exact Mass | 808.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 808.461 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 809.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H68O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h11,21,24-34,37,44,46-50H,10,12-20H2,1-9H3,(H,51,52)/t21-,24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1 |
| Smiles | CC[C@H](C)C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)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://www.ncbi.nlm.nih.gov/pubmed/11249615