Compound: Verbenalin
SMILES: O=C1[C@@H]2C(C(=O)OC)=CO[C@H]([C@@H]2[C@H](C1)C)O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO
InChIKey: HLXRWTJXGMHOFN-XJSNKYLASA-N
Synonyms: Verbenalin, 548-37-8, Verbenaloside, Cornin (glycoside), cornin iridoid, 71B68181Z6, NSC-118055, methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate, methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylate, RefChem:193972, Cornin, C17H24O10, MFCD00017414, Methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate, Verbenalol, beta-D-glucopyranoside, Glucopyranoside, verbenalol, beta-D-, NSC 118055, NSC118055, Verbenalin CRS, DTXSID50970143, HLXRWTJXGMHOFN-XJSNKYLASA-N, UNII-71B68181Z6, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-7-METHYL-5-OXO-, METHYL ESTER, (1S,4AS,7S,7AR)-, Cyclopenta[c]pyran-4-carboxylic acid, 1-(.beta.-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, (1S,4aS,7S,7aR)-, Cornin, verbenaloside, Verbenalin (Standard), VERBENALIN [MI], MLS002473076, SCHEMBL306538, CHEBI:9954, Cornin, >=98% (HPLC), CHEMBL1080178, HY-N2014R, HMS2198M18, HY-N2014, methyl 1-(hexopyranosyloxy)-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, s9301, AKOS015920253, CCG-268497, EBC-618485, LMPR0102070016, MV45062, AC-34497, Cyclopenta(c)pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-1-(beta-D-glucopyranosyloxy)-7-methyl-5-oxo-, methyl ester, (1S-(1-alpha,4a-alpha,7-alapha,7a-alpha))-, Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))-, DA-62463, Methyl (1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate, SMR001397179, CS-0018334, C09802, Q18559312, Verbenalin, European Pharmacopoeia (EP) Reference Standard
Theoretical properties:
molecular_formula: C17H24O10
molecular_weight: 388.4 g/mol
exact_mass: 388.13694696 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 152 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Verbenalin is a terpene glycoside.
chembl: VERBENALIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Verbenalin is a chemical compound, classified as an iridoid glucoside, that is found in Verbena officinalis. It is one of the sleep-promoting (soporific) components in Verbena officinalis.