Compound: Catalpol
SMILES: O1C=C[C@H]2[C@H](O)[C@H]3[C@@]([C@H]2[C@@H]1O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(O3)CO
InChIKey: LHDWRKICQLTVDL-PZYDOOQISA-N
Synonyms: Catalpol, 2415-24-9, JCX5L7JIC2, DTXSID60178850, (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(((1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-10-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, RefChem:31875, DTXCID20101341, (2S,3R,4S,5S,6R)-2-(((1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno(5,6)cyclopenta(1,3-c)pyran-2-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, 219-324-0, Catalpinoside, MFCD11111524, CHEMBL513223, (2S,3R,4S,5S,6R)-2-(((1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, De(p-hydroxybenzoyl)catalposide, Catalposide, des-p-hydroxybenzoyl-, EINECS 219-324-0, Catalpol CRS, Catalpol (Standard), UNII-JCX5L7JIC2, SCHEMBL420515, Catalpol, >=96% (HPLC), CHEBI:69797, HY-N0820R, LHDWRKICQLTVDL-PZYDOOQISA-N, HY-N0820, BDBM50259972, MSK000982, AKOS024264429, AC-8052, CCG-208299, EBC-618459, LMPR0102070007, MC08278, NCGC00163523-01, (1AS-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl-beta-D-glucopyranoside, AS-75213, beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy- 1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1a-alpha,1b-beta,2-beta,5a-beta,6-beta,6a-alpha))-, beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-, SY115489, NS00027567, SR-05000002315, Q1050267, SR-05000002315-2, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl |A-D-glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl- ?-D-glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside, (1S,5R,6R)-2-[(1S,1bS,2S,5aR,6S)-6-hydroxy-1a-((S)-hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydro-1,3-dioxa-cyclopropa[a]inden-2-yloxy]-6-((S)-hydroxymethyl)-tetrahydro-pyran-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-6-Hydroxy-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[2 inverted exclamation mark ,3 inverted exclamation mark :4,5]cyclopenta[1,2-c]pyran-2-yl]oxy]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, (2S,3R,4S,5S,6R)-2-{[(1S,2S,4S,5S,6R,10S)-5-HYDROXY-2-(HYDROXYMETHYL)-3,9-DIOXATRICYCLO[4.4.0.0(2),?]DEC-7-EN-10-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL, (2S,3R,4S,5S,6R)-2-{[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0,2,4]dec-7-en-10-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Theoretical properties:
molecular_formula: C15H22O10
molecular_weight: 362.33 g/mol
exact_mass: 362.12129689 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 162 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Catalpol is an organic molecular entity. It has a role as a metabolite.
chembl: CATALPOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Catalpol is an iridoid glucoside. This natural product falls in the class of iridoid glycosides, which are simply monoterpenes with a glucose molecule attached.