methyl (1S,4S,5R,9S,10R,13R,14R)-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
| Internal ID | c376cbf6-4793-4168-96e5-4fe044cb159e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | methyl (1S,4S,5R,9S,10R,13R,14R)-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate |
| SMILES (Canonical) | CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)C(=O)OC)C)CO |
| SMILES (Isomeric) | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)C(=O)OC)C)CO |
| InChI | InChI=1S/C21H34O3/c1-19(13-22)8-4-9-20(2)16(19)7-10-21-11-14(5-6-17(20)21)15(12-21)18(23)24-3/h14-17,22H,4-13H2,1-3H3/t14-,15-,16-,17+,19+,20-,21+/m1/s1 |
| InChI Key | DZNQMARSUVZEMD-VHKGBJFMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O3 |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 334.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4S,5R,9S,10R,13R,14R)-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1d951f70-868c-11ee-928d-3f2ed23b9edd.jpg "2D Structure of methyl (1S,4S,5R,9S,10R,13R,14R)-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.99% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.57% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.13% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.09% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.42% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.28% | 95.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.44% | 98.10% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.60% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.47% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.20% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.18% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.05% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.77% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.59% | 93.67% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.45% | 95.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.73% | 91.24% |
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.
| Baccharis minutiflora |
| Beyeria lechenaultii |
| PubChem | 162875235 |
| LOTUS | LTS0078548 |
| wikiData | Q104991907 |