Summary

IMPPAT Phytochemical identifier: IMPHY007638

Phytochemical name: methyl (1S,4aS,5S,6R,7R,7aR)-6-benzoyloxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Synonymous chemical names:
arborside c

External chemical identifiers:
CID:15747848, ZINC:ZINC000140900893

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H]([C@H]3O)OC(=O)c2ccccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H30O12/c1-10-14-15(17(27)20(10)35-21(30)11-6-4-3-5-7-11)12(22(31)32-2)9-33-23(14)36-24-19(29)18(28)16(26)13(8-25)34-24/h3-7,9-10,13-20,23-29H,8H2,1-2H3/t10-,13-,14-,15-,16-,17+,18+,19-,20-,23+,24+/m1/s1

InChIKey:
CKHOFHNVFXPKRY-BTFZNIMDSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H][C@H]5O))OC=O)cccccc6))))))))))))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, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2C=COC(OC3CCCCO3)C2C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCOC(OC3CCCCO3)C2C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCCC(CC3CCCCC3)C2C1)C1CCCCC1

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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: 1.982

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Chemical structure download