Summary

IMPPAT Phytochemical identifier: IMPHY008122

Phytochemical name: Erycristagallin

Synonymous chemical names:
erycristagallin

External chemical identifiers:
CID:10362969, ChEMBL:CHEMBL462699, SureChEMBL:SCHEMBL571693

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Chemical structure information

SMILES:
CC(=CCc1cc2-c3oc4c(c3COc2cc1O)ccc(c4CC=C(C)C)O)C

InChI:
InChI=1S/C25H26O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,26-27H,7-8,13H2,1-4H3

InChIKey:
VNTSSLCFFUCTNP-UHFFFAOYSA-N

DeepSMILES:
CC=CCccc-coccc5COc9cc%13O)))))))cccc6CC=CC)C)))))O)))))))))))))C

Functional groups:
CC=C(C)C, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCc1c-2oc2ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)OC1C3CCCCC3OCC21

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumestan, Pterocarpan

NP-Likeness score: 1.777

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Chemical structure download