Summary
IMPPAT Phytochemical identifier: IMPHY003588
Phytochemical name: (3S,6aR,6bS,8S,8aS,12aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
Synonymous chemical names:longispinogenin
External chemical identifiers:CID:23641100, ChEMBL:CHEMBL1706157
Chemical structure information
SMILES:
OC[C@@]12CCC(C[C@H]2C2=CCC3[C@@]([C@@]2(C[C@@H]1O)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)(C)CInChI:
InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21?,22?,23-,24-,27-,28+,29+,30+/m0/s1InChIKey:
YHGVYECWZWIVJC-GEXBJSHGSA-NDeepSMILES:
OC[C@]CCCC[C@H]6C=CCC[C@@][C@@]6C[C@@H]%14O)))C))C)CCC[C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)CFunctional groups:
CC=C(C)C, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Oleanane triterpenoids
NP-Likeness score: 3.352
Chemical structure download
