[(1S,3S,4S,6S,9R,10S,11S,13S,14S,16S)-3-acetyloxy-16-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-6-yl] acetate
| Internal ID | d8d8fbe7-3956-433a-91b0-85c93950858a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,3S,4S,6S,9R,10S,11S,13S,14S,16S)-3-acetyloxy-16-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-6-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C3C4CC5CC3(CC(C2C1(C)C)OC(=O)C)C(C5(O4)CO)O)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@@H]4C[C@@H]5C[C@@]3(C[C@@H]([C@@H]2C1(C)C)OC(=O)C)[C@@H]([C@@]5(O4)CO)O)C |
| InChI | InChI=1S/C24H36O7/c1-12(26)29-16-10-23-9-14-8-15(31-24(14,11-25)20(23)28)19(23)22(5)7-6-17(30-13(2)27)21(3,4)18(16)22/h14-20,25,28H,6-11H2,1-5H3/t14-,15+,16+,17+,18-,19+,20+,22-,23+,24-/m1/s1 |
| InChI Key | LUHCQTRIEYKIPM-MBBRFJOFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O7 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,4S,6S,9R,10S,11S,13S,14S,16S)-3-acetyloxy-16-hydroxy-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/2023/11/14b42380-8467-11ee-98c4-0d7caa45b9a8.jpg "2D Structure of [(1S,3S,4S,6S,9R,10S,11S,13S,14S,16S)-3-acetyloxy-16-hydroxy-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 | 98.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.92% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.57% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.22% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.27% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.41% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.62% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.54% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.93% | 97.28% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.56% | 95.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.43% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.56% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.20% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.70% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.56% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.57% | 92.62% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.44% | 98.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.82% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.72% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.50% | 97.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.22% | 95.83% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.13% | 95.93% |
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 melissoides |
| PubChem | 101248707 |
| LOTUS | LTS0213290 |
| wikiData | Q105157428 |