Summary

IMPPAT Phytochemical identifier: IMPHY012515

Phytochemical name: 7-Dehydrocholesterol

Synonymous chemical names:
7-dehydrocholestenol

External chemical identifiers:
CID:439423, ChEMBL:CHEMBL1797131, ChEBI:17759, ZINC:ZINC000003860325, FDASRS:BK1IU07GKF, SureChEMBL:SCHEMBL3447, MolPort-003-929-774

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Chemical structure information

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

InChI:
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1

InChIKey:
UCTLRSWJYQTBFZ-DDPQNLDTSA-N

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

Functional groups:
CC1=CC=C(C)CC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2=C1

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: Cholestane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 2.733

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Chemical structure download