Compound: aconitine
SMILES: O=C(O[C@H]1[C@@]2(O)[C@@H](OC)[C@H](O)[C@]3([C@@H]1[C@H]([C@]45[C@@H](OC)C[C@@H](O)[C@@]6([C@H]4[C@H]([C@H]3C5N(C6)CC)OC)COC)C2)OC(=O)C)c7ccccc7
InChIKey: XFSBVAOIAHNAPC-XTHSEXKGSA-N
Synonyms: aconitine, 302-27-2, CHEBI:2430, Acetylbenzoylaconine, Aconitinum, Acetylbenzoyl aconine, Aconitin cristallisat, 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate, DTXSID4046319, [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate, Acetylbenzoyl-aconine, ((1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl) benzoate, (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.1^(2,5).0^(1,10).0^(3,8).0^(13,17))nonadecan-4-yl benzoate, (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate, Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-, RefChem:26354, DTXCID701768113, (1Alpha,3Alpha,6Alpha,14Alpha,15Alpha,16Beta)-20-Ethyl-1,6,16-Trimethoxy-4-(Methoxymethyl)Aconitane-3,8,13,14,15-Pentol 8-Acetate 14-Benzoate, (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl benzoate, 206-121-7, (8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl) benzoate, NSC-56464, NSC-759627, X8YN71D5WC, MFCD00082375, NSC56464, C34H47NO11, 16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate, b]azocin-8-yl benzoate, Epitope ID:2133981, SCHEMBL73323, GTPL2617, CHEMBL1979562, XFSBVAOIAHNAPC-XTHSEXKGSA-N, AKOS032428256, NCI60_004380, NS00004122, C06091, Q342108, (3R,4R,6S,6aS,7R,7aR,8R,9R,10S,11S,11aR,12R,13R,14S)-11a-acetoxy-1-ethyl-4,9,11-trihydroxy-6,10,13-trimethoxy-3-(methoxymethyl)tetradecahydro-1H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-, [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Theoretical properties:
molecular_formula: C34H47NO11
molecular_weight: 645.7 g/mol
exact_mass: 645.31491132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 11
heavy_atom_count: 46
topological_polar_surface_area: 153 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Aconitine is a diterpenoid that is 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol having acetate and benzoate groups at the 8- and 14-positions respectively. It is functionally related to an aconitane.
chebi: A diterpenoid that is 20-ethyl-3α,13,15α-trihydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-8,14α-diol having acetate and benzoate groups at the 8- and 14-positions respectively.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Aconitine is an alkaloid toxin produced by various plant species belonging to the genus Aconitum (family Ranunculaceae), commonly known by the names wolfsbane and monkshood. Aconitine is notorious for its toxic properties.