Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005512

Phytochemical name: Capsaicin

Synonymous chemical names:
capsaicin, capsidol

External chemical identifiers:
CID:CID_1548943, ChEMBL:CHEMBL294199, ChEBI:CHEBI:3374, ZINC:ZINC000001530575, FDASRS:S07O44R1ZM, SureChEMBL:SCHEMBL8085, MolPort-001-742-263

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Chemical structure information

SMILES:
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O

InChI:
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+

InChIKey:
YKPUWZUDDOIDPM-SOFGYWHQSA-N

DeepSMILES:
COcccCNC=O)CCCC/C=C/CC)C)))))))))))ccc6O

Functional groups:
cOC, CNC(C)=O, C/C=C/C, cO

Link to spectral information:
MSBNK-Washington_State_Univ-BML00633, MSBNK-Washington_State_Univ-BML80890, MSBNK-Washington_State_Univ-BML80891, MSBNK-Washington_State_Univ-BML80892, MSBNK-Waters-WA001601, MSBNK-Waters-WA001602, MSBNK-Waters-WA001603, MSBNK-Washington_State_Univ-BML00629, MSBNK-Waters-WA001604, MSBNK-Washington_State_Univ-BML80893, MSBNK-Washington_State_Univ-BML00625, MSBNK-RIKEN_ReSpect-PS044104, MSBNK-Washington_State_Univ-BML00609, MSBNK-Univ_Toyama-TY000245, MSBNK-Univ_Toyama-TY000093, MSBNK-RIKEN_ReSpect-PS044106, MSBNK-RIKEN_ReSpect-PS044105, MSBNK-RIKEN_ReSpect-PS044103, MSBNK-RIKEN_ReSpect-PS044102, MSBNK-RIKEN_ReSpect-PS044101, MSBNK-RIKEN-PR100683, MSBNK-RIKEN-PR100259, MSBNK-Waters-WA001605, MSBNK-Washington_State_Univ-BML00617, MSBNK-Waters-WA001606

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Capsaicins and Capsaicinoids, Phenylalanine-derived alkaloids

NP-Likeness score: 0.538

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Chemical structure download