Summary

IMPPAT Phytochemical identifier: IMPHY007551

Phytochemical name: Deoxyshikonin

Synonymous chemical names:
arnebin-7, deoxyshikonin

External chemical identifiers:
CID:98914, ChEMBL:CHEMBL486627, ChEBI:81530, ZINC:ZINC000001730009, FDASRS:X908DXC99I, SureChEMBL:SCHEMBL2873443, MolPort-035-785-199

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Chemical structure information

SMILES:
CC(=CCCC1=CC(=O)c2c(C1=O)c(O)ccc2O)C

InChI:
InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3

InChIKey:
VOMDIEGPEURZJO-UHFFFAOYSA-N

DeepSMILES:
CC=CCCC=CC=O)ccC6=O))cO)ccc6O)))))))))))))C

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

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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: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 2.386

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Chemical structure download