Summary

IMPPAT Phytochemical identifier: IMPHY002455

Phytochemical name: (+)-Toddanol

Synonymous chemical names:
(+)-toddanol, (+)toddanol, toddanol

External chemical identifiers:
CID:101628359, ZINC:ZINC000014767851, MolPort-039-338-667

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Chemical structure information

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

InChI:
InChI=1S/C16H18O5/c1-9(2)12(17)7-11-13(19-3)8-14-10(16(11)20-4)5-6-15(18)21-14/h5-6,8,12,17H,1,7H2,2-4H3/t12-/m1/s1

InChIKey:
RUCHZOCSENTTRO-GFCCVEGCSA-N

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

Functional groups:
C=C(C)C, 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: 1.936

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Chemical structure download