Summary

IMPPAT Phytochemical identifier: IMPHY001272

Phytochemical name: Toddasin

Synonymous chemical names:
toddasin

External chemical identifiers:
CID:101999460

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Chemical structure information

SMILES:
COc1cc(OC)c2c(c1/C=C/C1(C)CCC=CC1c1c(OC)cc(c3c1oc(=O)cc3)OC)oc(=O)cc2

InChI:
InChI=1S/C31H30O8/c1-31(15-13-20-23(35-3)16-22(34-2)18-9-11-26(32)38-29(18)20)14-7-6-8-21(31)28-25(37-5)17-24(36-4)19-10-12-27(33)39-30(19)28/h6,8-13,15-17,21H,7,14H2,1-5H3/b15-13+

InChIKey:
WDGPQNGHPASOCI-FYWRMAATSA-N

DeepSMILES:
COcccOC))ccc6/C=C/CC)CCC=CC6ccOC))cccc6oc=O)cc6))))))OC)))))))))))))))oc=O)cc6

Functional groups:
CC=CC, c/C=C/C, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cccc(C=CC3CCC=CC3c3cccc4ccc(=O)oc34)c2o1

Scaffold Graph/Node level:
OC1CCC2CCCC(CCC3CCCCC3C3CCCC4CCC(O)OC43)C2O1

Scaffold Graph level:
CC1CCC2CCCC(CCC3CCCCC3C3CCCC4CCC(C)CC43)C2C1

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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: 1.475

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Chemical structure download