Summary

IMPPAT Phytochemical identifier: IMPHY007470

Phytochemical name: Deoxylapachol

Synonymous chemical names:
deoxylapachol

External chemical identifiers:
CID:97448, ChEMBL:CHEMBL32570, ChEBI:4414, ZINC:ZINC000004098662, FDASRS:M5RT9GV702, SureChEMBL:SCHEMBL2682330, MolPort-035-706-165

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Chemical structure information

SMILES:
CC(=CCC1=CC(=O)c2c(C1=O)cccc2)C

InChI:
InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3

InChIKey:
OSDFYZPKJKRCRR-UHFFFAOYSA-N

DeepSMILES:
CC=CCC=CC=O)ccC6=O))cccc6)))))))))))C

Functional groups:
CC1=CC(=O)ccC1=O, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CCCCC12

Scaffold Graph level:
CC1CCC(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Quinone and hydroquinone lipids

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.908

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Chemical structure download