Compound: Absinthin
SMILES: O=C1O[C@@H]2C3=C([C@@H]4[C@]56C(C)=C[C@H]([C@@H]4[C@H]3[C@](O)(C)CC[C@H]2[C@@H]1C)[C@H]5[C@@](O)(CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)C)C
InChIKey: PZHWYURJZAPXAN-ILOFNVQHSA-N
Synonyms: Absinthin, 1362-42-1, Absynthin, (+)-absinthin, OE5992O64P, CHEBI:2366, DTXSID70929294, NSC-407315, (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione, (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24)]hexacosa-3,25-diene-7,22-dione, (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo(13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24))hexacosa-3,25-diene-7,22-dione, (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo(13.9.2.01,16.02,14.04,13.05,9.020,24)hexacosa-3,25-diene-7,22-dione, RefChem:108558, DTXCID601514060, (1R,2R,5R,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo(13.9.2.01,16.02,14.04,13.05,9.020,24)hexacosa-3,25-diene-7,22-dione, Absinthiin, C30H40O6, (3S,3aS,6S,6aR,6bS,7S,7aR,8S,10aS,11S,13aS,13bR,13cR,14bS)-3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-Hexadecahydro-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-2H-7,13b-ethenopentaleno[1'',2'':6,7;5'',4'':6',7']dicyclohepta[1,2-b:1',2'-b']difuran-2,12(11H)-dione, (3s,3as,6s,6ar,6bs,7s,7ar,8s,10as,11s,13as,13br,13cr,14bs)-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-2h-7,13b-ethenofuro[2'',3'':4',5']azuleno[1',2':2,3]azuleno[4,5-b]furan-2,12(11h)-dione, UNII-OE5992O64P, NSC 407315, ABSINTHIN [MI], SCHEMBL873059, orb1689856, orb3140814, CHEMBL4647301, GTPL12458, HY-N0742, s3288, FA71562, FS-6929, AC-35046, DA-48568, CS-0009774, NS00093995, C09286, Q332313, CHIEF BITTER PRINCIPLE OF ARTEMISIA ABSINTHIUM
Theoretical properties:
molecular_formula: C30H40O6
molecular_weight: 496.6 g/mol
exact_mass: 496.28248899 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 36
topological_polar_surface_area: 93.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Absinthin is a dimeric sesquiterpene lactone that is produced by the plant Artemisia absinthium (Wormwood). The bitter tasting constituent of Absinthe. It has a role as an anti-inflammatory agent and a plant metabolite. It is a triterpenoid, a sesquiterpene lactone and an organic heteroheptacyclic compound.
chebi: A dimeric sesquiterpene lactone that is produced by the plant <em>Artemisia absinthium</em> (Wormwood). The bitter tasting constituent of Absinthe.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Absinthin is a naturally produced triterpene lactone from the plant Artemisia absinthium (Wormwood). It constitutes one of the most bitter chemical agents responsible for absinthe's distinct taste. The compound shows biological activity and has shown promise as an anti-inflammatory agent, and should not be confused with thujone, a neurotoxin also found in Artemisia absinthium.