Summary

IMPPAT Phytochemical identifier: IMPHY005110

Phytochemical name: Nepetidone

Synonymous chemical names:
nepetidone

External chemical identifiers:
CID:21672691, ZINC:ZINC000255201911

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Chemical structure information

SMILES:
CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C

InChI:
InChI=1S/C29H48O4/c1-16(30)17-8-10-26(4)12-13-27(5)18(23(17)26)14-19(31)24-28(27,6)11-9-20-25(2,3)21(32)15-22(33)29(20,24)7/h17-24,31-33H,8-15H2,1-7H3/t17-,18+,19+,20-,21-,22+,23+,24-,26+,27+,28+,29+/m0/s1

InChIKey:
CEXMUXAEKDKLDQ-KTBZBUBOSA-N

DeepSMILES:
CC=O)[C@@H]CC[C@][C@H]5[C@H]C[C@@H]O)[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)[C@H]O)C[C@@H]C6C)C))O))))))))))))))C

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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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: Hydroxysteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lupane triterpenoids

NP-Likeness score: 3.054

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Chemical structure download