Summary

IMPPAT Phytochemical identifier: IMPHY010926

Phytochemical name: Traxillaside

Synonymous chemical names:
traxillaside

External chemical identifiers:
CID:10030789, ZINC:ZINC000138394421

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C28H36O12/c1-34-19-9-14(5-6-18(19)39-28-25(32)24(31)23(30)22(12-29)40-28)8-17-16(13-38-27(17)33)7-15-10-20(35-2)26(37-4)21(11-15)36-3/h5-6,9-11,16-17,22-25,28-32H,7-8,12-13H2,1-4H3/t16-,17+,22+,23+,24-,25+,28+/m0/s1

InChIKey:
IPSLAOALYPCJBD-XMCPWRAQSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6OC))))C[C@H]C=O)OC[C@@H]5CcccOC))ccc6)OC)))OC))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(C)=O, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccccc2)C1Cc1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
OC1OCC(CC2CCCCC2)C1CC1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans

NP-Likeness score: 1.698

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Chemical structure download