Summary

IMPPAT Phytochemical identifier: IMPHY008466

Phytochemical name: Jamaicin

Synonymous chemical names:
jamaicin

External chemical identifiers:
CID:12304682, ChEMBL:CHEMBL3758966, SureChEMBL:SCHEMBL9924622

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Chemical structure information

SMILES:
COc1cc2OCOc2cc1c1coc2c(c1=O)ccc1c2C=CC(O1)(C)C

InChI:
InChI=1S/C22H18O6/c1-22(2)7-6-12-16(28-22)5-4-13-20(23)15(10-25-21(12)13)14-8-18-19(27-11-26-18)9-17(14)24-3/h4-10H,11H2,1-3H3

InChIKey:
WITLAWYGGVAFLU-UHFFFAOYSA-N

DeepSMILES:
COcccOCOc5cc9ccoccc6=O))cccc6C=CCO6)C)C

Functional groups:
c1cOCO1, c=O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)OCO3)coc2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2C3CCCOC3CCC12

Scaffold Graph level:
CC1C(C2CCC3CCCC3C2)CCC2C3CCCCC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Pyranoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.715

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Chemical structure download