Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011798

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

Synonymous chemical names:
ajugol

External chemical identifiers:
CID:CID_6452750

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Chemical structure information

SMILES:
OC[C@]1(O)O[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/C15H24O9/c1-14(20)4-2-7-3-5-22-12(8(7)14)23-13-10(18)9(17)11(19)15(21,6-16)24-13/h3,5,7-13,16-21H,2,4,6H2,1H3/t7-,8-,9+,10+,11-,12?,13-,14-,15-/m0/s1

InChIKey:
OUJVIWOUXFHELC-ZDSSIQEISA-N

DeepSMILES:
OC[C@]O)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, C[C@@](O)(C)O[C@H](OC1CCC=CO1)C

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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: 2.872

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Chemical structure download