Summary

IMPPAT Phytochemical identifier: IMPHY010816

Phytochemical name: Thunaloside

Synonymous chemical names:
thunaloside

External chemical identifiers:
CID:101664502, ZINC:ZINC000238773039

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@H](CO)[C@H](C3)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H24O9/c16-4-7-8(18)3-6-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-2,6-21H,3-5H2/t6-,7-,8-,9+,10-,11+,12-,13+,14-,15-/m0/s1

InChIKey:
GCWUDVRYCRPVLH-JWCVOPGOSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]CO))[C@H]C5)O))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)O[C@H]1CCC=CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2C(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: 2.895

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Chemical structure download