Summary

IMPPAT Phytochemical identifier: IMPHY000134

Phytochemical name: cassumunin A

Synonymous chemical names:
cassumunin a

External chemical identifiers:
CID:10460395, ChEMBL:CHEMBL473041

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)cc(c1O)C(/C=C/c1ccc(c(c1)OC)OC)C

InChI:
InChI=1S/C33H34O8/c1-21(6-7-22-11-15-29(38-2)31(18-22)40-4)27-16-24(19-32(41-5)33(27)37)9-13-26(35)20-25(34)12-8-23-10-14-28(36)30(17-23)39-3/h6-19,21,36-37H,20H2,1-5H3/b7-6+,12-8+,13-9+

InChIKey:
JNTVWGHEMUSWQN-BRLOHPTNSA-N

DeepSMILES:
COccc/C=C/C=O)CC=O)/C=C/cccccc6)OC)))O))))))))))))ccc6O))C/C=C/cccccc6)OC)))OC))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)CC(=O)C=Cc1cccc(CC=Cc2ccccc2)c1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)CC(O)CCC1CCCC(CCCC2CCCCC2)C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC(C)CCC1CCCC(CCCC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Linear diarylheptanoids

NP-Likeness score: 0.926

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Chemical structure download