[(1R,2S,5S,7R,8R,9S,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate
| Internal ID | 55154980-d353-433d-b753-b8ccc168819c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2S,5S,7R,8R,9S,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(CCCC23COC1(C45C3CCC(C4O)C(=C)C5OC(=O)C)O)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@]1([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)[C@H]5OC(=O)C)O |
| InChI | InChI=1S/C24H34O7/c1-12-15-7-8-16-22-10-6-9-21(4,5)17(22)20(31-14(3)26)24(28,29-11-22)23(16,18(15)27)19(12)30-13(2)25/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16-,17+,18+,19+,20-,22+,23+,24+/m0/s1 |
| InChI Key | ZPDVFDNDMSYUSR-UAMPRMLLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O7 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,5S,7R,8R,9S,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2b727ec0-8529-11ee-baa2-c18867a181b5.jpg "2D Structure of [(1R,2S,5S,7R,8R,9S,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.63% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.23% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.59% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.76% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.13% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.18% | 82.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.89% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.34% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.57% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.17% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.75% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.82% | 95.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.64% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.30% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.11% | 97.28% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.24% | 91.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.07% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.54% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.43% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.28% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.21% | 100.00% |
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 phyllostachys |
| Isodon rubescens |
| Isodon ternifolius |
| PubChem | 101835386 |
| LOTUS | LTS0139056 |
| wikiData | Q104398891 |