Summary

IMPPAT Phytochemical identifier: IMPHY007344

Phytochemical name: methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylat

Synonymous chemical names:
durantoside i

External chemical identifiers:
CID:95223135, ZINC:ZINC000067903011, MolPort-039-052-692

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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/c2ccccc2)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H32O13/c1-25(33)16(38-17(28)9-8-13-6-4-3-5-7-13)10-26(34)14(22(32)35-2)12-36-24(21(25)26)39-23-20(31)19(30)18(29)15(11-27)37-23/h3-9,12,15-16,18-21,23-24,27,29-31,33-34H,10-11H2,1-2H3/b9-8+/t15-,16+,18-,19+,20-,21-,23+,24+,25+,26+/m1/s1

InChIKey:
YRARGBWFOYODHQ-IQHUSNMXSA-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)))))))))))))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

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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: 2.334

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Chemical structure download