Summary

IMPPAT Phytochemical identifier: IMPHY006754

Phytochemical name: Ipolamiidoside

Synonymous chemical names:
ipolamiidoside

External chemical identifiers:
CID:10321418, ChEMBL:CHEMBL3426655, ZINC:ZINC000038514041

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@](C)(CC3)OC(=O)C)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C19H28O12/c1-8(21)31-18(2)4-5-19(26)9(15(25)27-3)7-28-17(14(18)19)30-16-13(24)12(23)11(22)10(6-20)29-16/h7,10-14,16-17,20,22-24,26H,4-6H2,1-3H3/t10-,11-,12+,13-,14-,16+,17+,18+,19+/m1/s1

InChIKey:
NYOFAHGLZQTUOP-IXWHQCPLSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@]C)CC5))OC=O)C)))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)OC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1

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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: 2.873

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Chemical structure download