Summary

IMPPAT Phytochemical identifier: IMPHY000381

Phytochemical name: Fraternusterol

Synonymous chemical names:
fraternusterol

External chemical identifiers:
CID:100951228

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Chemical structure information

SMILES:
O[C@@H]1CC/C=C/[C@@H]2/C(=CC[C@H](C)[C@H](CCC2)[C@@H](C(=O)C[C@@H](C(C)C)C)C)/[C@H](CC1)C

InChI:
InChI=1S/C28H48O2/c1-19(2)22(5)18-28(30)23(6)26-13-9-11-24-10-7-8-12-25(29)16-14-21(4)27(24)17-15-20(26)3/h7,10,17,19-26,29H,8-9,11-16,18H2,1-6H3/b10-7+,27-17-/t20-,21-,22-,23-,24-,25+,26-/m0/s1

InChIKey:
DFQMREWYKZDWFU-CYDGZIKHSA-N

DeepSMILES:
O[C@@H]CC/C=C/[C@@H]/C=CC[C@H]C)[C@H]CCC9)))[C@@H]C=O)C[C@@H]CC)C))C))))C))))))/[C@H]CC%10))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCCCC=C2CCCCCC1

Scaffold Graph/Node level:
C1CCCCC2CCCCCCCC2CCC1

Scaffold Graph level:
C1CCCCC2CCCCCCCC2CCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 1.328

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Chemical structure download