Summary

IMPPAT Phytochemical identifier: IMPHY006383

Phytochemical name: Artocarpin

Synonymous chemical names:
artocarpin

External chemical identifiers:
CID:5458461, ChEMBL:CHEMBL72617, ChEBI:65439, ZINC:ZINC000001763468, SureChEMBL:SCHEMBL374230, MolPort-039-052-630

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Chemical structure information

SMILES:
COc1cc2oc(c3ccc(cc3O)O)c(c(=O)c2c(c1/C=C/C(C)C)O)CC=C(C)C

InChI:
InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+

InChIKey:
KRGDFVQWQJIMEK-RMKNXTFCSA-N

DeepSMILES:
COcccoccccccc6O)))O)))))cc=O)c6cc%10/C=C/CC)C)))))O))))CC=CC)C

Functional groups:
CC=C(C)C, c/C=C/C, c=O, cO, cOC, 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: 1.981

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Chemical structure download