[(2S,5S,9R,11R,15R,18R)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
| Internal ID | 07afd679-ed8b-44e5-b7c3-1acf64c5ae48 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(2S,5S,9R,11R,15R,18R)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2C13COC(C2)(C45C3CCC(C4O)C(=C)C5=O)O)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1CCC([C@@H]2C13CO[C@](C2)(C45[C@H]3CC[C@H]([C@H]4O)C(=C)C5=O)O)(C)C |
| InChI | InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-21(26,22(14,17(11)24)18(13)25)9-15(20)19(3,4)8-7-16(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14-,15+,16+,18+,20?,21+,22?/m0/s1 |
| InChI Key | IPFIJWWAKZBETI-ANXJGWLESA-N |
| Popularity | 0 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 | 1.60 |
| There are no found synonyms. |
![2D Structure of [(2S,5S,9R,11R,15R,18R)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1f8d7280-882f-11ee-ad1c-3b61d107f273.jpg "2D Structure of [(2S,5S,9R,11R,15R,18R)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-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 | 95.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.00% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.45% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.15% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.86% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.02% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.45% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.11% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.58% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.34% | 92.94% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.08% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.29% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.81% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.67% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.31% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.79% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.64% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.21% | 93.04% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.86% | 89.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.21% | 85.14% |
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 coetsa |
| Isodon enanderianus |
| Isodon megathyrsus |
| PubChem | 101676678 |
| LOTUS | LTS0137683 |
| wikiData | Q104403043 |