CID 14395566
| Internal ID | e8736d6a-2a11-438c-a1ef-28ce7fdb50ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CC2CC3(C1C45CCCC(C4C(C3(OC5)O)O)(C)C)C(=O)C2=C |
| SMILES (Isomeric) | CC(=O)OC1CC2CC3(C1C45CCCC(C4C(C3(OC5)O)O)(C)C)C(=O)C2=C |
| InChI | InChI=1S/C22H30O6/c1-11-13-8-14(28-12(2)23)15-20-7-5-6-19(3,4)16(20)18(25)22(26,27-10-20)21(15,9-13)17(11)24/h13-16,18,25-26H,1,5-10H2,2-4H3 |
| InChI Key | VLCMAXYGZMNIMT-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.80 |
| 77949-42-9 |
| (9,10-Dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl) acetate |
| AKOS032948785 |
| [(1S,2S,3R,5S,8S,9S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8.0^{1,11.0^{2,8]octadecan-3-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.84% | 97.25% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 91.63% | 95.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.93% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.92% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.53% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.89% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.83% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.20% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.79% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.41% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.27% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.81% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.09% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.70% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.32% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.18% | 94.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.47% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.41% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.36% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.24% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.98% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.84% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.72% | 95.71% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.00% | 90.93% |
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 adenolomus |
| Isodon parvifolius |
| PubChem | 14395566 |
| LOTUS | LTS0047317 |
| wikiData | Q105288288 |