Summary

IMPPAT Phytochemical identifier: IMPHY008135

Phytochemical name: Erythbigenin

Synonymous chemical names:
erythbigenin

External chemical identifiers:
CID:15689639, ZINC:ZINC000014641732

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Chemical structure information

SMILES:
COc1c(O)c(O)c(c(c1CC=C(C)C)c1coc2c(c1=O)c(O)cc(c2)O)CC=C(C)C

InChI:
InChI=1S/C26H28O7/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)25(31)24(16)30)18-12-33-20-11-15(27)10-19(28)22(20)23(18)29/h6-7,10-12,27-28,30-31H,8-9H2,1-5H3

InChIKey:
QRBBKWLOIYMFQP-UHFFFAOYSA-N

DeepSMILES:
COccO)cO)ccc6CC=CC)C)))))ccoccc6=O))cO)ccc6)O))))))))))CC=CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.833

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Chemical structure download