Summary

IMPPAT Phytochemical identifier: IMPHY007765

Phytochemical name: Chalcomoracin

Synonymous chemical names:
chalcomoracin

External chemical identifiers:
CID:434768, SureChEMBL:SCHEMBL16363524

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Chemical structure information

SMILES:
CC(=CCc1c(O)ccc(c1O)C(=O)C1C(C=C(CC1c1ccc(cc1O)O)C)c1c(O)cc(cc1O)c1oc2c(c1)ccc(c2)O)C

InChI:
InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3

InChIKey:
SEHVRKPXIDOTRX-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6O))C=O)CCC=CCC6cccccc6O)))O)))))))C)))ccO)cccc6O)))coccc5)cccc6)O))))))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)C1C(c2ccc(-c3cc4ccccc4o3)cc2)C=CCC1c1ccccc1

Scaffold Graph/Node level:
OC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
CC(C1CCCCC1)C1C(C2CCCCC2)CCCC1C1CCC(C2CC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids, Flavonoids

NP Classifier Class: 2-arylbenzofurans, Chalcones

NP-Likeness score: 1.715

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Chemical structure download