(1R,2S,4S,5S,9R,10S,13R,14R)-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,14-diol
| Internal ID | 2fc56dd7-7e29-410c-aa70-8352c2e40d0b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2S,4S,5S,9R,10S,13R,14R)-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,14-diol |
| SMILES (Canonical) | CC1(CCCC2(C1CC(C34C2CCC(C3)C(C4)(C)O)O)C)CO |
| SMILES (Isomeric) | C[C@@]1(CCC[C@@]2([C@@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)O)C)CO |
| InChI | InChI=1S/C20H34O3/c1-17(12-21)7-4-8-18(2)14-6-5-13-10-20(14,11-19(13,3)23)16(22)9-15(17)18/h13-16,21-23H,4-12H2,1-3H3/t13-,14+,15-,16+,17-,18+,19-,20-/m1/s1 |
| InChI Key | VLLFQKJCNUIESP-BEZDPQFQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,5S,9R,10S,13R,14R)-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,14-diol](https://plantaedb.com/storage/docs/compounds/2023/11/81b1dbc0-85f1-11ee-9c8a-67f6a56ca04b.jpg "2D Structure of (1R,2S,4S,5S,9R,10S,13R,14R)-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,14-diol")
| 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 | 95.40% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.53% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.29% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.36% | 95.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.03% | 95.38% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.02% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.78% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.98% | 95.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.83% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.72% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.17% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.87% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.75% | 96.95% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.68% | 98.46% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.92% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.67% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.23% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.45% | 92.86% |
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.
| Sideritis taurica |
| PubChem | 163005766 |
| LOTUS | LTS0167612 |
| wikiData | Q105288481 |