[(1S,3S,4S,6S,9R,10S,11S,13S,14S,16S)-3,16-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-6-yl] acetate
| Internal ID | 3dde55a5-b1ee-483e-938b-a1c35aed9ebc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,3S,4S,6S,9R,10S,11S,13S,14S,16S)-3,16-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O6/c1-11(24)27-15-5-6-20(4)16(19(15,2)3)13(25)9-21-8-12-7-14(17(20)21)28-22(12,10-23)18(21)26/h12-18,23,25-26H,5-10H2,1-4H3/t12-,13+,14+,15+,16-,17+,18+,20-,21+,22-/m1/s1 |
| InChI Key | IZYFVNNZSKOJBA-NUCFWJAHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,4S,6S,9R,10S,11S,13S,14S,16S)-3,16-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bb695cf0-86a3-11ee-9169-25801a81e2a5.jpg "2D Structure of [(1S,3S,4S,6S,9R,10S,11S,13S,14S,16S)-3,16-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-6-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.63% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.99% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.94% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.92% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.98% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.65% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.34% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.05% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.24% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.63% | 95.93% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.72% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.38% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.27% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.98% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.59% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.41% | 92.62% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.68% | 95.38% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.59% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.88% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.79% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.32% | 89.00% |
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 melissoides |
| PubChem | 101248706 |
| LOTUS | LTS0213824 |
| wikiData | Q105123594 |