Summary

IMPPAT Phytochemical identifier: IMPHY008414

Phytochemical name: Litsomentol

Synonymous chemical names:
litsomentol

External chemical identifiers:
CID:12311315, ZINC:ZINC000255261021

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Chemical structure information

SMILES:
CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC[C@@]2([C@H]1CC[C@@H](C2(C)C)O)O)C)C)C)C

InChI:
InChI=1S/C30H52O2/c1-20(2)10-9-11-21(3)22-14-16-29(8)23-15-17-30(32)24(12-13-25(31)26(30,4)5)27(23,6)18-19-28(22,29)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22-,23-,24+,25+,27-,28-,29+,30+/m1/s1

InChIKey:
QKBAHGVNPYXYNL-PHIZGFGPSA-N

DeepSMILES:
CC=CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@@][C@H]6CC[C@@][C@H]6CC[C@@H]C6C)C))O)))))O)))))C)))))C)))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Cucurbitacins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.085

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Chemical structure download