Summary

IMPPAT Phytochemical identifier: IMPHY006161

Phytochemical name: Crotalarin

Synonymous chemical names:
crotalarin

External chemical identifiers:
CID:5489401

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2CCC(O1)(C)C

InChI:
InChI=1S/C20H18O5/c1-20(2)8-7-13-16(25-20)9-15(22)17-18(23)14(10-24-19(13)17)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3

InChIKey:
XIQJWMALSPXBMN-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))ccoccc6=O))cO)ccc6CCCO6)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2c3c(ccc12)OCCC3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C3CCCOC3CCC12

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Pyranoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.584

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Chemical structure download