Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015537

Phytochemical name: Toralactone

Synonymous chemical names:
Toralactone, toralactone

External chemical identifiers:
CID:CID_5321980, ChEMBL:CHEMBL4457748, ChEBI:CHEBI:78029

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Chemical structure information

SMILES:
COc1cc2cc3cc(C)oc(=O)c3c(c2c(c1)O)O

InChI:
InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3

InChIKey:
WEHXAEGTVPWKDY-UHFFFAOYSA-N

DeepSMILES:
COcccccccC)oc=O)c6cc%10cc%14)O)))O

Functional groups:
cOC, coc, c=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1occc2cc3ccccc3cc12

Scaffold Graph/Node level:
OC1OCCC2CC3CCCCC3CC21

Scaffold Graph level:
CC1CCCC2CC3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

ClassyFire Subclass: Naphthopyranones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 1.166

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Chemical structure download