Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007962

Phytochemical name: Neoprocurcumenol

Synonymous chemical names:
neoprocurcumenol, Neoprocurcumenol

External chemical identifiers:
CID:CID_14543200, ZINC:ZINC000014454028, MolPort-039-338-547

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Chemical structure information

SMILES:
CC(=C1C[C@H]2C(=C(CC1=O)C)CC[C@]2(C)O)C

InChI:
InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h13,17H,5-8H2,1-4H3/t13-,15-/m0/s1

InChIKey:
DAUDFKSHOYLOOB-ZFWWWQNUSA-N

DeepSMILES:
CC=CC[C@H]C=CCC7=O)))C))CC[C@]5C)O))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCCC2=CCC1=O

Scaffold Graph/Node level:
CC1CC2CCCC2CCC1O

Scaffold Graph level:
CC1CCC2CCCC2CC1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.798

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Chemical structure download