Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014222

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

Synonymous chemical names:
3,4-dihydroaucubin

External chemical identifiers:
CID:CID_101085815, ZINC:ZINC000059587373

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Chemical structure information

SMILES:
OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OCC2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C15H24O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h3,7-21H,1-2,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1

InChIKey:
OOJZWXCTDBXCJY-FKVJWERZSA-N

DeepSMILES:
OCC=C[C@H][C@H][C@@H]5[C@@H]OCC6)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))O

Functional groups:
CO, CC(=CC)C, CO[C@@H](O[C@@H](C)OC)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C(C1)CCOC2OC1CCCCO1

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: 2.742

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Chemical structure download