Summary

IMPPAT Phytochemical identifier: IMPHY010479

Phytochemical name: Toddalolactone

Synonymous chemical names:
(+)-toddalolactone, toddalolactone

External chemical identifiers:
CID:160485, ChEMBL:CHEMBL2236569, ZINC:ZINC000005357388, MolPort-000-882-159

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Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2c(c1C[C@H](C(O)(C)C)O)OC

InChI:
InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1

InChIKey:
GLWPLQBQHWYKRK-CYBMUJFWSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10C[C@H]CO)C)C))O))))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.672

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Chemical structure download