Summary

IMPPAT Phytochemical identifier: IMPHY010470

Phytochemical name: Toddalosin

Synonymous chemical names:
toddalosin

External chemical identifiers:
CID:15071281, ZINC:ZINC000096023598

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Chemical structure information

SMILES:
COc1cc(OC)c(c2c1ccc(=O)o2)[C@@H]([C@@H]1[C@H](C=C(CC1(C)C)C)c1c(OC)cc(c2c1oc(=O)cc2)OC)O

InChI:
InChI=1S/C32H34O9/c1-16-12-19(26-22(38-6)13-20(36-4)17-8-10-24(33)40-30(17)26)28(32(2,3)15-16)29(35)27-23(39-7)14-21(37-5)18-9-11-25(34)41-31(18)27/h8-14,19,28-29,35H,15H2,1-7H3/t19-,28+,29+/m1/s1

InChIKey:
VCSIERORKAMAIV-FWEOMDSASA-N

DeepSMILES:
COcccOC))ccc6ccc=O)o6))))))[C@@H][C@@H][C@H]C=CCC6C)C)))C)))ccOC))cccc6oc=O)cc6))))))OC))))))))O

Functional groups:
CC(C)=CC, CO, c=O, cOC, coc

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CCC2CCCC(CC3CCCCC3C3CCCC4CCC(O)OC43)C2O1

Scaffold Graph level:
CC1CCC2CCCC(CC3CCCCC3C3CCCC4CCC(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: 1.132

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Chemical structure download