Summary

IMPPAT Phytochemical identifier: IMPHY011116

Phytochemical name: Tomentoside

Synonymous chemical names:
tomentoside

External chemical identifiers:
CID:101664499, ZINC:ZINC000238754231

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=CC3=CC[C@]([C@@H]23)(C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H22O8/c1-15(20)4-2-7-3-5-21-13(9(7)15)23-14-12(19)11(18)10(17)8(6-16)22-14/h2-3,5,8-14,16-20H,4,6H2,1H3/t8-,9-,10-,11+,12-,13+,14+,15+/m1/s1

InChIKey:
CRKMUAHMCAMOAU-AMTOUNBVSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=CC=CC[C@][C@@H]95)C)O))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC=C1C=CO[C@@H](O[C@@H](C)OC)C1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=CCCC2C(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2OCCC3CCCC32)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.915

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Chemical structure download