[(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-10-acetyloxy-6,7,9,18-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate
| Internal ID | b6cb0e67-d383-47e2-8f84-783ecd55faca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-10-acetyloxy-6,7,9,18-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(C2CCC3C45CCCC(C4C(C(C3(C2O)C1O)(OC5)O)OC(=O)C)(C)C)O |
| SMILES (Isomeric) | CC(=O)OC[C@]1([C@@H]2CC[C@H]3[C@]45CCCC([C@H]4[C@@H]([C@]([C@]3([C@@H]2O)[C@@H]1O)(OC5)O)OC(=O)C)(C)C)O |
| InChI | InChI=1S/C24H36O9/c1-12(25)31-11-22(29)14-6-7-15-21-9-5-8-20(3,4)16(21)18(33-13(2)26)24(30,32-10-21)23(15,17(14)27)19(22)28/h14-19,27-30H,5-11H2,1-4H3/t14-,15+,16-,17-,18+,19-,21-,22-,23-,24-/m1/s1 |
| InChI Key | QVVHQFHGOUAXTG-TWLFWWSESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O9 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-10-acetyloxy-6,7,9,18-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/11fae7a0-85c0-11ee-a410-6b76ca65f16f.jpg "2D Structure of [(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-10-acetyloxy-6,7,9,18-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.65% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.42% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.53% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.43% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.79% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.06% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.40% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.19% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.03% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.90% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.38% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.30% | 91.19% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.30% | 81.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.08% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.17% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.08% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.42% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.21% | 89.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.44% | 96.61% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.10% | 97.50% |
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 macrocalyx |
| PubChem | 92855489 |
| LOTUS | LTS0083853 |
| wikiData | Q105228943 |