Summary

IMPPAT Phytochemical identifier: IMPHY008068

Phytochemical name: Erythrinin C

Synonymous chemical names:
erythrinin c

External chemical identifiers:
CID:44257283, MolPort-035-705-992

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OC(C1)C(O)(C)C

InChI:
InChI=1S/C20H18O6/c1-20(2,24)16-7-12-14(26-16)8-15-17(18(12)22)19(23)13(9-25-15)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-22,24H,7H2,1-2H3

InChIKey:
NNBVKGDFOQADTG-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))ccoccc6=O))cO)ccc6)OCC5)CO)C)C

Functional groups:
CO, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc3c(cc12)CCO3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCCC3CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.251

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Chemical structure download