Summary

IMPPAT Phytochemical identifier: IMPHY002439

Phytochemical name: Stigmasta-7,22,25-trien-3beta-ol

Synonymous chemical names:
stigmasta-7,22,25-trien-3beta-ol

External chemical identifiers:
CID:101699624

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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)CC[C@@H](C2)O)C

InChI:
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+/t20-,21?,22?,23+,25-,26+,27+,28+,29-/m1/s1

InChIKey:
IMWBKGMKWXIXEQ-VXKYYQJXSA-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)CC[C@@H]C6)O)))))))))))))))))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: Cholestane steroids, Stigmastane steroids

NP-Likeness score: 3.065

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Chemical structure download