Summary

IMPPAT Phytochemical identifier: IMPHY010778

Phytochemical name: Stigmasta-7,22,25-trienol

Synonymous chemical names:
stigmasta-7,22,25-trienol

Chemical structure information

SMILES:
CC[C@@H](C(=C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)C(O)CCC2)C

InChI:
InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)24-15-16-25-23-14-13-22-9-8-10-27(30)29(22,6)26(23)17-18-28(24,25)5/h11-12,14,20-22,24-27,30H,2,7-10,13,15-18H2,1,3-6H3/b12-11+/t20-,21-,22?,24-,25+,26+,27?,28-,29+/m1/s1

InChIKey:
MRPHBTYVNWXDBD-ZZYWRDSZSA-N

DeepSMILES:
CC[C@@H]C=C)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CO)CCC6)))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC3CCC2C2CCCCC2C1

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: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Stigmastane steroids

NP-Likeness score: 3.16

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Chemical structure download