Summary

IMPPAT Phytochemical identifier: IMPHY003450

Phytochemical name: Artocarpesin

Synonymous chemical names:
artocarpesin, artocarpesine

External chemical identifiers:
CID:399491, ChEMBL:CHEMBL1915458, ChEBI:175537, ZINC:ZINC000001658458

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1O)O)C

InChI:
InChI=1S/C20H18O6/c1-10(2)3-5-13-15(23)8-18-19(20(13)25)16(24)9-17(26-18)12-6-4-11(21)7-14(12)22/h3-4,6-9,21-23,25H,5H2,1-2H3

InChIKey:
YWUVFGZTDLJVCR-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6O))c=O)cco6)cccccc6O)))O)))))))))))))))C

Functional groups:
CC=C(C)C, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.953

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Chemical structure download