1-[(1S,4S,5R,9S,10R,13R,14R)-5-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]ethanone
| Internal ID | f170d1d2-63f7-4775-9f5f-fc506ff37f94 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | 1-[(1S,4S,5R,9S,10R,13R,14R)-5-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]ethanone |
| SMILES (Canonical) | CC(=O)C1CC23CCC4C(CCCC4(C2CCC1C3)C)(C)CO |
| SMILES (Isomeric) | CC(=O)[C@@H]1C[C@@]23CC[C@@H]4[C@](CCC[C@]4([C@@H]2CC[C@@H]1C3)C)(C)CO |
| InChI | InChI=1S/C21H34O2/c1-14(23)16-12-21-10-7-17-19(2,13-22)8-4-9-20(17,3)18(21)6-5-15(16)11-21/h15-18,22H,4-13H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m1/s1 |
| InChI Key | FZMBVTQPPQUCJH-FVCOPRDSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H34O2 |
| Molecular Weight | 318.50 g/mol |
| Exact Mass | 318.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of 1-[(1S,4S,5R,9S,10R,13R,14R)-5-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/8126bf80-84e7-11ee-a453-9f8aa38cf86d.jpg "2D Structure of 1-[(1S,4S,5R,9S,10R,13R,14R)-5-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]ethanone")
| 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 | 98.21% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.18% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.99% | 96.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.02% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.70% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.71% | 95.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.35% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.20% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.90% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.50% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.16% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.15% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.03% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.29% | 95.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.06% | 100.00% |
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 |
| PubChem | 162876238 |
| LOTUS | LTS0038439 |
| wikiData | Q105005025 |