Summary
IMPPAT Phytochemical identifier: IMPHY009342
Phytochemical name: Multiflorenol
Synonymous chemical names:mulitiflorenol, multiflorenol
External chemical identifiers:CID:12312990, ZINC:ZINC000059779534, FDASRS:S2TU3PU8DO, MolPort-047-605-872
Chemical structure information
SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)CInChI:
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23+,24-,27+,28+,29+,30-/m0/s1InChIKey:
ZDFUASMRJUVZJP-GIIHIBIBSA-NDeepSMILES:
O[C@H]CC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C)))))))))CFunctional groups:
CC=C(C)C, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1Scaffold 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: Multiflorane triterpenoids
NP-Likeness score: 3.382
Chemical structure download