Summary

IMPPAT Phytochemical identifier: IMPHY003585

Phytochemical name: Dmask

Synonymous chemical names:
betabeta-dimethylacrylshikonin

External chemical identifiers:
CID:32465, SureChEMBL:SCHEMBL4279672, MolPort-046-593-465

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Chemical structure information

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

InChI:
InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3

InChIKey:
BATBOVZTQBLKIL-UHFFFAOYSA-N

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

Functional groups:
CC1=CC(=O)ccC1=O, CC=C(C)C, COC(=O)C=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: 2.112

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Chemical structure download