[(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
| Internal ID | d2efbce2-c375-4eca-af36-8e6bfce0791e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)C)CC(C34C2CC(=O)C(C3O)C(C4O)COC)O)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]34[C@H]2CC(=O)[C@H]([C@H]3O)[C@@H]([C@H]4O)COC)O)C |
| InChI | InChI=1S/C23H36O7/c1-11(24)30-17-6-7-22(4)14(21(17,2)3)9-16(26)23-15(22)8-13(25)18(20(23)28)12(10-29-5)19(23)27/h12,14-20,26-28H,6-10H2,1-5H3/t12-,14+,15-,16+,17-,18+,19+,20+,22+,23-/m0/s1 |
| InChI Key | VGLJFHNDCOXSLD-XXKYNMLDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H36O7 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.80 |
| (1R,2R,4S,6S,9R,10S,13S,14S,16R)-2,16-Dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12,15-dioxotetracyclo(11.2.1.0,.0,)hexadecan-6-yl acetic acid |
| (1R,2R,4S,6S,9R,10S,13S,14S,16R)-2,16-Dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0,.0,]hexadecan-6-yl acetic acid |
| RefChem:79231 |
| CHEMBL552194 |
![2D Structure of [(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/56e975c0-2662-11ee-b6e5-b1e52fcd9582.jpg "2D Structure of [(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.69% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.24% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.85% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.29% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.20% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.38% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.19% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.79% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.82% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.65% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.64% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.48% | 92.62% |
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.
| Isodon pharicus |
| PubChem | 45269923 |
| NPASS | NPC476189 |
| ChEMBL | CHEMBL552194 |
| LOTUS | LTS0230005 |
| wikiData | Q105285865 |