Summary

IMPPAT Phytochemical identifier: IMPHY003379

Phytochemical name: 2-(4-Methylpent-3-en-1-yl)-1,4-dihydroanthracene-9,10-dione

Synonymous chemical names:
2-(4-methyl-pent-3-enyl)-anthraquinone

External chemical identifiers:
CID:18314639, ChEMBL:CHEMBL52618, SureChEMBL:SCHEMBL6061199

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Chemical structure information

SMILES:
CC(=CCCC1=CCC2=C(C1)C(=O)c1c(C2=O)cccc1)C

InChI:
InChI=1S/C20H20O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,6,8-10H,5,7,11-12H2,1-2H3

InChIKey:
PIABOMSCKRXHJL-UHFFFAOYSA-N

DeepSMILES:
CC=CCCC=CCC=CC6)C=O)ccC6=O))cccc6)))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(CC=CC2)C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.475

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Chemical structure download