Summary

IMPPAT Phytochemical identifier: IMPHY015207

Phytochemical name: Lanosta-7,9(11)-diene-3,18,20-triol

Synonymous chemical names:
(20 ξ)-lanosta-7,9(11)-diene-3β,18,20-triol, (20ξ)-lanosta-7,9(11)-diene-3β,18,20-triol

External chemical identifiers:
CID:91695604

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Chemical structure information

SMILES:
OC[C@@]12CC=C3C(=CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)[C@]2(C)CC[C@@H]1[C@@](CCCC(C)C)(O)C

InChI:
InChI=1S/C30H50O3/c1-20(2)9-8-15-29(7,33)24-13-17-28(6)22-10-11-23-26(3,4)25(32)14-16-27(23,5)21(22)12-18-30(24,28)19-31/h10,12,20,23-25,31-33H,8-9,11,13-19H2,1-7H3/t23-,24+,25-,27+,28-,29+,30-/m0/s1

InChIKey:
JOPRVELNJNDZKO-PDAYTSEQSA-N

DeepSMILES:
OC[C@]CC=CC=CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))[C@]6C)CC[C@@H]9[C@@]CCCCC)C)))))O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(=CCC3CCCCC23)C2CCCC2C1

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: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 2.875

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Chemical structure download