6,11,12-Trihydroxyhetisan-15-yl 2-methylpropanoate
| Internal ID | 0432f74f-2923-4bc1-b1c6-92913cce14c2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | (11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl) 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1C(=C)C2(CC3C14CC5(C6C7(CCCC6(C4C2O)C3N5C7)C)O)O |
| SMILES (Isomeric) | CC(C)C(=O)OC1C(=C)C2(CC3C14CC5(C6C7(CCCC6(C4C2O)C3N5C7)C)O)O |
| InChI | InChI=1S/C24H33NO5/c1-11(2)18(27)30-17-12(3)23(28)8-13-15-21-7-5-6-20(4)10-25(15)24(29,19(20)21)9-22(13,17)14(21)16(23)26/h11,13-17,19,26,28-29H,3,5-10H2,1-2,4H3 |
| InChI Key | XSDJVVZNKHIOBC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H33NO5 |
| Molecular Weight | 415.50 g/mol |
| Exact Mass | 415.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 1.30 |
| 6,11,12-Trihydroxyhetisan-15-yl 2-methylpropanoate |
| (trihydroxy-methyl-methylene-[?]yl) 2-methylpropanoate |
| 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 | 98.14% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.10% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.29% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.33% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.78% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.51% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.83% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.02% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.86% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.31% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.95% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.65% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.03% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.33% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.26% | 98.75% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.26% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.99% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.35% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.65% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.18% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.17% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.28% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.24% | 97.50% |
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.
| Delphinium verdunense |
| PubChem | 496114 |
| LOTUS | LTS0175676 |
| wikiData | Q105340974 |