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
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Molecular structure representations generated using Open Babel