Summary

IMPPAT Phytochemical identifier: IMPHY008650

Phytochemical name: Capsimine

Synonymous chemical names:
capsimine

External chemical identifiers:
CID:129899

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@H](NC1)[C@H](C1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C

InChI:
InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23-,24-,25?,26+,27+/m1/s1

InChIKey:
IRRHFODGOMSPEE-MXDZRWKNSA-N

DeepSMILES:
C[C@@H]CC[C@@H]NC6))[C@H]C[C@H]O)C[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C(CC4CCCCN4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1

Scaffold Graph level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1

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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: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.949

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Chemical structure download