Summary

IMPPAT Phytochemical identifier: IMPHY007489

Phytochemical name: Balsaminone A

Synonymous chemical names:
balsaminone-a

External chemical identifiers:
CID:9798203, ZINC:ZINC000013375526

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Chemical structure information

SMILES:
COc1c(O)c2ccccc2c2c1c1C(=O)c3ccccc3C(=O)c1o2

InChI:
InChI=1S/C21H12O5/c1-25-20-15-14-16(22)10-6-2-3-7-11(10)18(24)21(14)26-19(15)13-9-5-4-8-12(13)17(20)23/h2-9,23H,1H3

InChIKey:
JQFHQCMGGLBEJC-UHFFFAOYSA-N

DeepSMILES:
COccO)cccccc6cc%10cC=O)cccccc6C=O)c%10o%13

Functional groups:
cC(c)=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2c1oc1c2ccc2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2C3CCC4CCCCC4C3OC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2C1CC1C3CCCCC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.004

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Chemical structure download