Summary

IMPPAT Phytochemical identifier: IMPHY003494

Phytochemical name: Acetylshikonin

Synonymous chemical names:
acetyl shikonin, acetylshikonin, arnebin-3

External chemical identifiers:
CID:32464, ChEMBL:CHEMBL28569, ChEBI:81069, SureChEMBL:SCHEMBL1240671, MolPort-039-338-115

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Chemical structure information

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

InChI:
InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3

InChIKey:
WNFXUXZJJKTDOZ-UHFFFAOYSA-N

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

Functional groups:
CC1=CC(=O)ccC1=O, CC=C(C)C, COC(C)=O, 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: 2.313

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Chemical structure download