Summary
IMPPAT Phytochemical identifier: IMPHY000378
Phytochemical name: 6'-O-Glucosylaucubin
Synonymous chemical names:6'-0-beta-glucosylaucubin
External chemical identifiers:CID:101085816, ZINC:ZINC000085646216
Chemical structure information
SMILES:
OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)OInChI:
InChI=1S/C21H32O14/c22-4-7-3-9(24)8-1-2-31-19(12(7)8)35-21-18(30)16(28)14(26)11(34-21)6-32-20-17(29)15(27)13(25)10(5-23)33-20/h1-3,8-30H,4-6H2/t8-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18+,19-,20+,21-/m0/s1InChIKey:
NOVFAHFRCMKDBE-HIKVWFBOSA-NDeepSMILES:
OCC=C[C@H][C@H][C@@H]5[C@@H]OC=C6)))O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))OFunctional groups:
CC(C)=CC, CO, CO[C@@H](C)OC, CO[C@H](C)O[C@H]1CCC=CO1
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CC2C(C=COC2OC2CCCC(COC3CCCCO3)O2)C1Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OC3OCCC4CCCC43)O2)OC1Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCCC4CCCC43)C2)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Iridoids monoterpenoids
NP-Likeness score: 2.471
Chemical structure download