Summary

IMPPAT Phytochemical identifier: IMPHY012416

Phytochemical name: (2S,3R,4S,5S,6R)-2-[[(4aR,7S,7aS)-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Synonymous chemical names:
gluroside

External chemical identifiers:
CID:180538

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2OC=C[C@@H]3[C@H]2[C@@](C)(O)CC3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H24O8/c1-15(20)4-2-7-3-5-21-13(9(7)15)23-14-12(19)11(18)10(17)8(6-16)22-14/h3,5,7-14,16-20H,2,4,6H2,1H3/t7-,8-,9-,10-,11+,12-,13?,14+,15+/m1/s1

InChIKey:
BBBYCKMTZMMVAZ-LDADUKJHSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCOC=C[C@@H][C@H]6[C@@]C)O)CC5))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)OC1CCC=CO1

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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: 3.238

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Chemical structure download