Summary

IMPPAT Phytochemical identifier: IMPHY001953

Phytochemical name: Isomultiflorenol

Synonymous chemical names:
isomultiflorenol

External chemical identifiers:
CID:11876210, ChEBI:62262, ZINC:ZINC000004082224

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C

InChI:
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/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28+,29+,30-/m0/s1

InChIKey:
MCSMMGJCXCBSKD-XCHVDQMNSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6C)C))CCC=C6CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C)))))))))C

Functional groups:
CC(C)=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Multiflorane triterpenoids

NP-Likeness score: 3.233

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Chemical structure download