absinthin   Click here for help

GtoPdb Ligand ID: 12458

Synonyms: (+)-absinthin | absynthin
Comment: Absinthin is a naturaly occurring, bitter tasting compound that is present in Artemisia absinthium (Wormwood), and other Artemisia sp. plants.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 93.06
Molecular weight 496.64
XLogP 1.99
No. Lipinski's rules broken 0
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Canonical SMILES CC1=C[C@@H]2[C@H]3[C@H](C(=C4[C@@H]3[C@](C)(CC[C@H]5[C@H](C)C(=O)O[C@@H]54)O)C)[C@@]16[C@@H]2[C@](C)(CC[C@H]7[C@H](C)C(=O)O[C@@H]76)O
Isomeric SMILES C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O
InChI InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1
Classification Click here for help
Compound class Natural product or derivative
Synonyms Click here for help
(+)-absinthin | absynthin
Database Links Click here for help
Specialist databases
GPCRdb Ligand absinthin
Other databases
ChEMBL Ligand CHEMBL4647301
GtoPdb PubChem SID 479821248
PubChem CID 442138
Search Google for chemical match using the InChIKey PZHWYURJZAPXAN-ILOFNVQHSA-N
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UniChem Compound Search for chemical match using the InChIKey PZHWYURJZAPXAN-ILOFNVQHSA-N
UniChem Connectivity Search for chemical match using the InChIKey PZHWYURJZAPXAN-ILOFNVQHSA-N