Gymnemic acid xi
PubChem CID: 15674687
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| Compound Synonyms | Gymnemic acid xi, Gymnemic acid xi, (+)-, UNII-U06F13N5GR, U06F13N5GR, Gymnemic acid xi (constituent of gymnema) [DSC], 147899-35-2, beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16beta,21beta,22alpha)-16,22,23-trihydroxy-21,28-bis(((2E)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-yl, Gymnemic acid xi (constituent of gymnema), Q27290512, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.ALPHA.,16.BETA.,21.BETA.,22.ALPHA.)-16,22,23-TRIHYDROXY-21,28-BIS(((2E)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)OLEAN-12-EN-3-YL |
|---|---|
| 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 | C/C=C/C=O)OC[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[C@H][C@@H]%10O))OC=O)/C=C/C))/C)))))C)C)))))C))))))))C |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-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 | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H70O14 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 |
| Inchi Key | HXMHDLGRRVPZTP-ZIDNNZLZSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | gymnemic acid xi |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Gymnemic acid xi |
| Exact Mass | 846.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 846.477 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 847.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C46H70O14/c1-11-23(3)38(55)57-22-46-26(19-41(5,6)36(35(46)52)60-39(56)24(4)12-2)25-13-14-28-42(7)17-16-30(58-40-33(51)31(49)32(50)34(59-40)37(53)54)43(8,21-47)27(42)15-18-44(28,9)45(25,10)20-29(46)48/h11-13,26-36,40,47-52H,14-22H2,1-10H3,(H,53,54)/b23-11+,24-12+/t26-,27+,28+,29-,30-,31-,32-,33+,34-,35-,36-,40+,42-,43-,44+,45+,46-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)OC[C@@]12[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]1CC([C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)(C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gymnema Sylvestre (Plant) Rel Props:Reference:ISBN:9788185042145