(1S,4S,6R,9S,10R,12R,13S,15R)-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecane-6,13-diol
| Internal ID | 3c6121cf-c08d-4013-9696-b636ddccf3e3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | (1S,4S,6R,9S,10R,12R,13S,15R)-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecane-6,13-diol |
| SMILES (Canonical) | CC1(C2CCC34CC5CC(C3)(C5CC4C2(CCC1O)C)O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H](C([C@H]1CC[C@]34[C@H]2C[C@@H]5[C@H](C3)C[C@@]5(C4)O)(C)C)O |
| InChI | InChI=1S/C20H32O2/c1-17(2)14-4-7-19-9-12-10-20(22,11-19)13(12)8-15(19)18(14,3)6-5-16(17)21/h12-16,21-22H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,18-,19+,20+/m1/s1 |
| InChI Key | PCMTWJSNRSTKDV-YCAAHFIDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (1S,4S,6R,9S,10R,12R,13S,15R)-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecane-6,13-diol](https://plantaedb.com/storage/docs/compounds/2023/11/fe781fa0-8651-11ee-a2ca-cd81cbf1a8ff.jpg "2D Structure of (1S,4S,6R,9S,10R,12R,13S,15R)-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecane-6,13-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 | 95.49% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.65% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.70% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.92% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 90.81% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.40% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.02% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.95% | 95.58% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.85% | 82.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.22% | 91.03% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.47% | 89.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.15% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.71% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.33% | 96.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.61% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.04% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.70% | 96.61% |
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.
| Euphorbia wallichii |
| PubChem | 163061274 |
| LOTUS | LTS0086509 |
| wikiData | Q105205881 |