Summary

IMPPAT Phytochemical identifier: IMPHY007589

Phytochemical name: Nyctanthoside

Synonymous chemical names:
nyctanthoside

External chemical identifiers:
CID:95224501, ZINC:ZINC000067912141

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Chemical structure information

SMILES:
OC[C@H]1[C@@H](O)[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C17H26O12/c1-26-15(25)6-4-27-16(9-5(2-18)10(20)12(22)8(6)9)29-17-14(24)13(23)11(21)7(3-19)28-17/h4-5,7-14,16-24H,2-3H2,1H3/t5-,7-,8-,9-,10-,11-,12+,13+,14-,16+,17+/m1/s1

InChIKey:
JDBBFQGXBSMMHP-AZPIFPLPSA-N

DeepSMILES:
OC[C@H][C@@H]O)[C@H][C@H][C@@H]5[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))O

Functional groups:
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: 2.383

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Chemical structure download