Summary

IMPPAT Phytochemical identifier: IMPHY002800

Phytochemical name: 8-(2-Hydroxypropan-2-yl)furo[2,3-h]chromen-2-one

Synonymous chemical names:
oroselol

External chemical identifiers:
CID:160600, ZINC:ZINC000005357577, MolPort-019-936-899

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c1cc(oc1cc2)C(O)(C)C

InChI:
InChI=1S/C14H12O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-7,16H,1-2H3

InChIKey:
KDJVHSVOXOZBDR-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccoc5cc9))))CO)C)C

Functional groups:
CO, c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3occc3c2o1

Scaffold Graph/Node level:
OC1CCC2CCC3OCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.443

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Chemical structure download