Summary

SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=CC)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C24H30O13/c1-2-12-13(8-18(28)34-6-5-11-3-4-15(26)16(27)7-11)14(22(32)33)10-35-23(12)37-24-21(31)20(30)19(29)17(9-25)36-24/h2-4,7,10,13,17,19-21,23-27,29-31H,5-6,8-9H2,1H3,(H,32,33)/b12-2+/t13-,17+,19+,20-,21+,23-,24-/m0/s1
InChIKey: HKVGJQVJNQRJPO-VTDDDATNSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@@H]OC=C[C@H]/C/6=CC)))CC=O)OCCcccccc6)O))O)))))))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C=C1C(CC(=O)OCCc2ccccc2)C=COC1OC1CCCCO1
Scaffold Graph/Node level: CC1C(CC(O)OCCC2CCCCC2)CCOC1OC1CCCCO1
Scaffold Graph level: CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C
Functional groups: C/C=C1CC(C(=O)O)=CO[C@H]1O[C@@H](C)OC; CO; COC(C)=O; cO

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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: Secoiridoid monoterpenoids

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Synonymous chemical names:
demethyloleuropein

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External chemical identifiers:
CID:6450302; ZINC:ZINC000096017922; SureChEMBL:SCHEMBL569830

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Chemical structure download