Summary

IMPPAT Phytochemical identifier: IMPHY009255

Phytochemical name: Nortracheloside

Synonymous chemical names:
nortracheloside

External chemical identifiers:
CID:45482323, ChEMBL:CHEMBL574493, ZINC:ZINC000049708630, MolPort-046-861-471

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@]2(O)C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(32)26(15,33)10-14-4-6-17(19(9-14)35-2)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23+,24+,26-/m0/s1

InChIKey:
VXYKGOAXVHSLDD-PTHUBMCESA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6OC))))C[C@@]O)C=O)OC[C@@H]5Ccccccc6)OC)))O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(C)=O, cO, 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: 1.916

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Chemical structure download