[(1S,2S,6R,7R,8R,10S,12R,13S)-12-hydroxy-6-(hydroxymethyl)-2,6,13-trimethyl-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate
| Internal ID | 45ba211b-9461-4522-9218-d7ac2d5019a6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,2S,6R,7R,8R,10S,12R,13S)-12-hydroxy-6-(hydroxymethyl)-2,6,13-trimethyl-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate |
| SMILES (Canonical) | CC12CCC3(C1)C(CC(C4C3(CCCC4(C)CO)C)OC(=O)C5=CC=CC=C5)CC2O |
| SMILES (Isomeric) | C[C@]12CC[C@]3(C1)[C@H](C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)CO)C)OC(=O)C5=CC=CC=C5)C[C@H]2O |
| InChI | InChI=1S/C27H38O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-22,28-29H,7,10-17H2,1-3H3/t19-,20-,21-,22+,24+,25+,26+,27+/m1/s1 |
| InChI Key | GRHQTTJLYWYUIY-VDDRMKQKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O4 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,6R,7R,8R,10S,12R,13S)-12-hydroxy-6-(hydroxymethyl)-2,6,13-trimethyl-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6e7ae080-87d8-11ee-af06-498f1bccebe0.jpg "2D Structure of [(1S,2S,6R,7R,8R,10S,12R,13S)-12-hydroxy-6-(hydroxymethyl)-2,6,13-trimethyl-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.34% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.13% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.93% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.49% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.45% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.77% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.77% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.27% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.82% | 97.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.37% | 92.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.86% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.36% | 94.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.88% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 82.89% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.52% | 95.89% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.34% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.31% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.42% | 91.07% |
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.
To see more specific details click the taxa you are interested in.
| Scoparia dulcis |
| PubChem | 162986843 |
| LOTUS | LTS0256189 |
| wikiData | Q105015959 |