Gymnemic acid IX
PubChem CID: 91617808
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| Compound Synonyms | Gymnemic acid IX, Gymnemic acid ix, (+)-, UNII-4QWR1P5B0N, 4QWR1P5B0N, 131653-20-8, beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16beta,21beta(E),22alpha)-16,22,23,28-tetrahydroxy-21-((2-methyl-1-oxo-2-butenyl)oxy)olean-12-en-3-yl 3-o-beta-D-arabino-hexopyranos-2-ulos-1-yl-, GYMNEMIC ACID IX (CONSTITUENT OF GYMNEMA) [DSC], .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.ALPHA.,16.BETA.,21.BETA.(E),22.ALPHA.)-16,22,23,28-TETRAHYDROXY-21-((2-METHYL-1-OXO-2-BUTENYL)OXY)OLEAN-12-EN-3-YL 3-O-.BETA.-D-ARABINO-HEXOPYRANOS-2-ULOS-1-YL-, Gymnemate IX, (2S,3S,4S,5R,6R)-6-(((3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-((E)-2-methylbut-2-enoyl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-4-((2S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-oxooxan-2-yl)oxy-3,5-dihydroxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-oxooxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid, GYMNEMIC ACID IX (CONSTITUENT OF GYMNEMA), Q27260377 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 300.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1CC1CCCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)C1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))C=O)O))))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H][C@@][C@H]6CCC)C)[C@H][C@@H]6O))OC=O)/C=C/C))/C))))))))CO)))O))))))))C)))))C))))))))))C=O)[C@H][C@@H]6O))O |
| Heavy Atom Count | 65.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCOC1OC1CCOC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)C1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1900.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-oxooxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H72O18 |
| Scaffold Graph Node Bond Level | O=C1CCCOC1OC1CCOC(OC2CCC3C(CCC4C5CCC6CCCCC6C5=CCC34)C2)C1 |
| Inchi Key | CZFCLAXAWADCPY-RSUBFJOJSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | gymnemic acid ix |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](OC)C(C)=O |
| Compound Name | Gymnemic acid IX |
| Exact Mass | 924.472 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 924.472 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 925.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C47H72O18/c1-9-21(2)39(60)65-37-36(57)47(20-50)23(16-42(37,3)4)22-10-11-26-43(5)14-13-28(44(6,19-49)25(43)12-15-45(26,7)46(22,8)17-27(47)51)62-41-33(56)34(32(55)35(64-41)38(58)59)63-40-31(54)30(53)29(52)24(18-48)61-40/h9-10,23-30,32-37,40-41,48-53,55-57H,11-20H2,1-8H3,(H,58,59)/b21-9+/t23-,24+,25+,26+,27-,28-,29+,30-,32-,33+,34-,35-,36-,37-,40-,41+,43-,44-,45+,46+,47-/m0/s1 |
| Smiles | C/C=C(\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[C@H]7C(=O)[C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gymnema Sylvestre (Plant) Rel Props:Reference:ISBN:9788185042145