[(1S,2S,3S,5S,8R,9S,11S,13S,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate
| Internal ID | 95979fe5-760e-4851-adb9-da053f2320de |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2S,3S,5S,8R,9S,11S,13S,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C3C4(C1C56CCCC(C5C(C4(OC6O3)O)O)(C)C)C(=O)C2=C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@H]2[C@H]3[C@]4([C@@H]1[C@]56CCCC([C@H]5[C@@H]([C@]4(O[C@@H]6O3)O)O)(C)C)C(=O)C2=C |
| InChI | InChI=1S/C22H28O7/c1-9-11-8-12(27-10(2)23)13-20-7-5-6-19(3,4)14(20)16(25)22(26)21(13,15(9)24)17(11)28-18(20)29-22/h11-14,16-18,25-26H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16-,17-,18-,20+,21-,22+/m0/s1 |
| InChI Key | AFBNZCDGSSSCST-VRWAOSQSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,5S,8R,9S,11S,13S,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f74eabb0-870d-11ee-9316-bf41d5c58f51.jpg "2D Structure of [(1S,2S,3S,5S,8R,9S,11S,13S,14S,15R)-13,14-dihydroxy-16,16-dimethyl-6-methylidene-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-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 | 98.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.07% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.82% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.33% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.98% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.16% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.77% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.47% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.61% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.27% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.78% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.23% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.17% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.12% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.05% | 89.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.57% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.99% | 91.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.74% | 95.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.57% | 82.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.30% | 95.38% |
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 enanderianus |
| Isodon xerophilus |
| PubChem | 162866432 |
| LOTUS | LTS0073923 |
| wikiData | Q104910910 |