(1R,2S,5S,6S,7S,12R)-5-hydroxy-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid
| Internal ID | a59af5ec-9e09-4a55-bef6-769bba5f25fa |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | (1R,2S,5S,6S,7S,12R)-5-hydroxy-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid |
| SMILES (Canonical) | CC(C)C12CCC3(C(=C1)CCC4C3(CCC(C4(C)C(=O)O)O)C)OO2 |
| SMILES (Isomeric) | CC(C)[C@]12CC[C@]3(C(=C1)CC[C@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)OO2 |
| InChI | InChI=1S/C20H30O5/c1-12(2)19-9-10-20(25-24-19)13(11-19)5-6-14-17(20,3)8-7-15(21)18(14,4)16(22)23/h11-12,14-15,21H,5-10H2,1-4H3,(H,22,23)/t14-,15-,17-,18-,19-,20+/m0/s1 |
| InChI Key | YSENMAHQIMGYEF-ULFLFZEMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S,6S,7S,12R)-5-hydroxy-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/30cbdea0-85c0-11ee-aff5-6300d314576d.jpg "2D Structure of (1R,2S,5S,6S,7S,12R)-5-hydroxy-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.14% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.29% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.85% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.40% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.61% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.37% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.57% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.27% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.68% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.01% | 92.62% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.53% | 85.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163195663 |
| LOTUS | LTS0149845 |
| wikiData | Q105359544 |