Summary

IMPPAT Phytochemical identifier: IMPHY004943

Phytochemical name: Thunberginol A

Synonymous chemical names:
thunberginol a

External chemical identifiers:
CID:5321948, ChEMBL:CHEMBL68810, SureChEMBL:SCHEMBL12680535

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Chemical structure information

SMILES:
Oc1cc(ccc1O)c1cc2cccc(c2c(=O)o1)O

InChI:
InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)13-7-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H

InChIKey:
WHZXJVJVGGWZQI-UHFFFAOYSA-N

DeepSMILES:
Occcccc6O))))cccccccc6c=O)o%10)))O

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc(-c2ccccc2)cc2ccccc12

Scaffold Graph/Node level:
OC1OC(C2CCCCC2)CC2CCCCC21

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isocoumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 1.066

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Chemical structure download