Summary

IMPPAT Phytochemical identifier: IMPHY003556

Phytochemical name: [1-(5,8-Dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbutanoate

Synonymous chemical names:
alkannin isovalerate

External chemical identifiers:
CID:335426, SureChEMBL:SCHEMBL13389448

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Chemical structure information

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

InChI:
InChI=1S/C21H24O6/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/h5-7,10,12,17,22-23H,8-9H2,1-4H3

InChIKey:
UTOUNDHZJFIVPK-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCC=CC=O)ccC6=O))cO)ccc6O))))))))))CC=CC)C))))))))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-Likeness score: 1.992

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Chemical structure download