[9,10-Dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
| Internal ID | bca73661-e9ba-4c57-afdc-f33142d74652 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-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)C2COC |
| SMILES (Isomeric) | CC(=O)OC1CC2CC3(C1C45CCCC(C4C(C3(OC5)O)O)(C)C)C(=O)C2COC |
| InChI | InChI=1S/C23H34O7/c1-12(24)30-15-8-13-9-22(18(25)14(13)10-28-4)16(15)21-7-5-6-20(2,3)17(21)19(26)23(22,27)29-11-21/h13-17,19,26-27H,5-11H2,1-4H3 |
| InChI Key | VVSBOWDVUWUVCK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O7 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [9,10-Dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a41022c0-85be-11ee-add9-57ff5c375054.jpg "2D Structure of [9,10-Dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]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 | 97.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.96% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.82% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.32% | 91.07% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.47% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.03% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.53% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.48% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.24% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.76% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.59% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.46% | 91.24% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.76% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.20% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.86% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.42% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.00% | 82.69% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.29% | 94.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.03% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.66% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.72% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.47% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.31% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.01% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.38% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.30% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.18% | 97.14% |
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 | 77916063 |
| LOTUS | LTS0231380 |
| wikiData | Q105297834 |