Summary

IMPPAT Phytochemical identifier: IMPHY010741

Phytochemical name: Psoracinol

Synonymous chemical names:
psoracinol

Chemical structure information

SMILES:
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)[C@@H](O)C[C@@H]1[C@]3(C)CCCC1(C)C)C

InChI:
InChI=1S/C30H50O/c1-19(2)20-12-15-27(5)16-17-29(7)21(25(20)27)10-11-22-28(6)14-9-13-26(3,4)23(28)18-24(31)30(22,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22+,23-,24-,25+,27+,28+,29+,30-/m0/s1

InChIKey:
COZWQKINLFNUFQ-UACPZPFXSA-N

DeepSMILES:
CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)[C@@H]O)C[C@@H][C@]6C)CCCC6C)C)))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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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: Lupane triterpenoids

NP-Likeness score: 3.175

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Chemical structure download