Summary

IMPPAT Phytochemical identifier: IMPHY006199

Phytochemical name: Thunberginol F

Synonymous chemical names:
thunberginol f

External chemical identifiers:
CID:6439493, ChEMBL:CHEMBL69084, ChEBI:68139

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Chemical structure information

SMILES:
Oc1cc(ccc1O)/C=C/1OC(=O)c2c1cccc2O

InChI:
InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)7-13-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H/b13-7-

InChIKey:
CFXQRFYFWXTZOJ-QPEQYQDCSA-N

DeepSMILES:
Occcccc6O))))/C=COC=O)cc5cccc6O

Functional groups:
c/C=C1/ccC(=O)O1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(=Cc2ccccc2)c2ccccc21

Scaffold Graph/Node level:
OC1OC(CC2CCCCC2)C2CCCCC12

Scaffold Graph level:
CC1CC(CC2CCCCC2)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isocoumarans

ClassyFire Subclass: Isobenzofuranones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Phthalide derivatives

NP-Likeness score: 1.145

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Chemical structure download