Summary

IMPPAT Phytochemical identifier: IMPHY006233

Phytochemical name: Durantoside II

Synonymous chemical names:
durantoside ii

External chemical identifiers:
CID:6443018, ZINC:ZINC000038143836, MolPort-039-052-693

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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)(O)[C@H](C3)OC(=O)/C=C/c2ccc(cc2)OC)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H34O14/c1-26(34)17(40-18(29)9-6-13-4-7-14(36-2)8-5-13)10-27(35)15(23(33)37-3)12-38-25(22(26)27)41-24-21(32)20(31)19(30)16(11-28)39-24/h4-9,12,16-17,19-22,24-25,28,30-32,34-35H,10-11H2,1-3H3/b9-6+/t16-,17+,19-,20+,21-,22-,24+,25+,26+,27+/m1/s1

InChIKey:
DVQVHBAATHWQAS-OALRNCSFSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@@]C)O)[C@H]C5)OC=O)/C=C/cccccc6))OC)))))))))))))O))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CC2C=COC(OC3CCCCO3)C2C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CC2CCOC(OC3CCCCO3)C2C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CC2CCCC(CC3CCCCC3)C2C1

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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: 2.213

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Chemical structure download