Summary

IMPPAT Phytochemical identifier: IMPHY006090

Phytochemical name: Crotarin

Synonymous chemical names:
crotarin

External chemical identifiers:
CID:5491742

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Chemical structure information

SMILES:
CC(=C)C1Oc2c(C1)c(O)ccc2c1coc2c(c1=O)c(O)cc(c2)O

InChI:
InChI=1S/C20H16O6/c1-9(2)16-7-12-14(22)4-3-11(20(12)26-16)13-8-25-17-6-10(21)5-15(23)18(17)19(13)24/h3-6,8,16,21-23H,1,7H2,2H3

InChIKey:
YAWLWHBWDHQRRT-UHFFFAOYSA-N

DeepSMILES:
CC=C)COccC5)cO)ccc6ccoccc6=O))cO)ccc6)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2cccc3c2OCC3)coc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OCC1C1CCCC2CCOC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCC2CCCC21

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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: 2.09

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Chemical structure download