Summary

IMPPAT Phytochemical identifier: IMPHY005872

Phytochemical name: Thunberginol B

Synonymous chemical names:
thunberginol b

External chemical identifiers:
CID:5473310, ChEMBL:CHEMBL70501

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)cc(oc2=O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C15H10O6/c16-9-3-8-5-13(7-1-2-10(17)11(18)4-7)21-15(20)14(8)12(19)6-9/h1-6,16-19H

InChIKey:
NHFGEHLUROYMEB-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)ccoc6=O)))cccccc6)O))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: 1.424

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Chemical structure download