Summary

IMPPAT Phytochemical identifier: IMPHY012772

Phytochemical name: Fenretinide

Synonymous chemical names:
fenretinide

External chemical identifiers:
CID:5288209, ChEMBL:CHEMBL7301, ChEBI:42588, ZINC:ZINC000003871023, FDASRS:187EJ7QEXL, SureChEMBL:SCHEMBL11703, MolPort-003-666-842

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Chemical structure information

SMILES:
O=C(Nc1ccc(cc1)O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C

InChI:
InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+

InChIKey:
AKJHMTWEGVYYSE-FXILSDISSA-N

DeepSMILES:
O=CNcccccc6))O))))))/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))C)))))C

Functional groups:
cNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C(C)=C(C)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CC=CC=CC=CC1=CCCCC1)Nc1ccccc1

Scaffold Graph/Node level:
OC(CCCCCCCCC1CCCCC1)NC1CCCCC1

Scaffold Graph level:
CC(CCCCCCCCC1CCCCC1)CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Retinoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Cyclophytane diterpenoids

NP-Likeness score: 1.397

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Chemical structure download