Summary

IMPPAT Phytochemical identifier: IMPHY006079

Phytochemical name: Sigmoidin A

Synonymous chemical names:
sigmoidin a

External chemical identifiers:
CID:73204, ChEMBL:CHEMBL229506, ChEBI:66482, ZINC:ZINC000000689691

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Chemical structure information

SMILES:
CC(=CCc1c(cc(c(c1O)O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C

InChI:
InChI=1S/C25H28O6/c1-13(2)5-7-15-9-18(17(8-6-14(3)4)25(30)24(15)29)21-12-20(28)23-19(27)10-16(26)11-22(23)31-21/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3/t21-/m0/s1

InChIKey:
BVHLNRAYBCPKOY-NRFANRHFSA-N

DeepSMILES:
CC=CCcccccc6O))O))CC=CC)C))))))[C@@H]CC=O)ccO6)cccc6O)))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=C1CC(c2ccccc2)Oc2ccccc21

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: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 2.212

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Chemical structure download