Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007987

Phytochemical name: Procurcumadiol

Synonymous chemical names:
procurcumadiol, Procurcumadiol

External chemical identifiers:
CID:CID_14633011, ChEBI:CHEBI:138762

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Chemical structure information

SMILES:
CC1=CC(=O)C(=C(C)C)CC2(C1CCC2(C)O)O

InChI:
InChI=1S/C15H22O3/c1-9(2)11-8-15(18)12(5-6-14(15,4)17)10(3)7-13(11)16/h7,12,17-18H,5-6,8H2,1-4H3

InChIKey:
MBUWIGIPGMJVMN-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)C=CC)C))CCC7CCC5C)O)))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCCC2C=CC1=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: 2.772

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Chemical structure download