Summary

IMPPAT Phytochemical identifier: IMPHY014649

Phytochemical name: Stigmasta-7,22-dien-3beta,4beta-diol

Synonymous chemical names:
stigmasta-7,22-dien-3beta,4beta-diol

External chemical identifiers:
CID:129824644

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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]([C@@H]2O)O)C

InChI:
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(31)26(30)15-17-29(25,6)24(21)14-16-28(22,23)5/h8-10,18-20,22-27,30-31H,7,11-17H2,1-6H3/t19-,20-,22-,23+,24+,25?,26+,27-,28-,29-/m1/s1

InChIKey:
RVSUMDCPZDZVRT-FECVESBUSA-N

DeepSMILES:
CC[C@@H]CC)C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CC[C@@H][C@@H]6O))O)))))))))))))))))C

Functional groups:
CC=C(C)C, CC=CC, 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: 2.947

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Chemical structure download