Summary

IMPPAT Phytochemical identifier: IMPHY005320

Phytochemical name: 3-(6-Hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)chroman-7-ol

Synonymous chemical names:
crotmarine

External chemical identifiers:
CID:185186

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Chemical structure information

SMILES:
CC(=C)C1Oc2c(C1)cc(c(c2)O)C1COc2c(C1)ccc(c2)O

InChI:
InChI=1S/C20H20O4/c1-11(2)18-7-13-6-16(17(22)9-20(13)24-18)14-5-12-3-4-15(21)8-19(12)23-10-14/h3-4,6,8-9,14,18,21-22H,1,5,7,10H2,2H3

InChIKey:
QSBNBPUPUBDYQE-UHFFFAOYSA-N

DeepSMILES:
CC=C)COccC5)cccc6)O))CCOccC6)cccc6)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC(c1ccc3c(c1)CCO3)CO2

Scaffold Graph/Node level:
C1CCC2OCC(C3CCC4OCCC4C3)CC2C1

Scaffold Graph level:
C1CCC2CC(C3CCC4CCCC4C3)CCC2C1

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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: Isoflavanones, Pterocarpan

NP-Likeness score: 1.795

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Chemical structure download