Summary

IMPPAT Phytochemical identifier: IMPHY007792

Phytochemical name: Daphylloside

Synonymous chemical names:
daphylloside

External chemical identifiers:
CID:21602024, ChEMBL:CHEMBL3937733, ZINC:ZINC000031159654, SureChEMBL:SCHEMBL9057631, MolPort-001-741-553

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Chemical structure information

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

InChI:
InChI=1S/C19H26O12/c1-7(21)28-5-8-3-10(22)13-9(17(26)27-2)6-29-18(12(8)13)31-19-16(25)15(24)14(23)11(4-20)30-19/h3,6,10-16,18-20,22-25H,4-5H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1

InChIKey:
YSOBQIMODQOGKQ-HOZAMIDDSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C(C=COC2OC2CCCCO2)C1

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: 2.52

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Chemical structure download