Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005583

Phytochemical name: Dihydrocapsaicin

Synonymous chemical names:
dihydrocapsaicin

External chemical identifiers:
CID:CID_107982, ChEMBL:CHEMBL311158, ChEBI:CHEBI:46932, ZINC:ZINC000002522581, FDASRS:W9BV32M08A, SureChEMBL:SCHEMBL119080, MolPort-001-742-258

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Chemical structure information

SMILES:
COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O

InChI:
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)

InChIKey:
XJQPQKLURWNAAH-UHFFFAOYSA-N

DeepSMILES:
COcccCNC=O)CCCCCCCC)C)))))))))))ccc6O

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

Link to spectral information:
MSBNK-Washington_State_Univ-BML00755, MSBNK-Washington_State_Univ-BML81108, MSBNK-Washington_State_Univ-BML81107, MSBNK-Washington_State_Univ-BML81106, MSBNK-Washington_State_Univ-BML81105, MSBNK-Washington_State_Univ-BML00778, MSBNK-Washington_State_Univ-BML00773, MSBNK-Washington_State_Univ-BML00762, MSBNK-Washington_State_Univ-BML00748, MSBNK-Washington_State_Univ-BML00768, MSBNK-RIKEN_ReSpect-PS044206, MSBNK-Univ_Toyama-TY000094, MSBNK-RIKEN-PR100684, MSBNK-RIKEN_ReSpect-PS044201, MSBNK-RIKEN_ReSpect-PS044202, MSBNK-RIKEN-PR100260, MSBNK-RIKEN_ReSpect-PS044204, MSBNK-RIKEN_ReSpect-PS044205, MSBNK-RIKEN_ReSpect-PS044203

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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: 0.067

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Chemical structure download