[(1S,2R,5R,7S,8S,9R,10R,11S,18S)-7,10-diacetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
| Internal ID | 239c59db-3c71-4923-b219-296bb4188a47 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2R,5R,7S,8S,9R,10R,11S,18S)-7,10-diacetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2CCC3C1(C(C2=C)OC(=O)C)C4(C(C5C3(CCCC5(C)C)CO4)OC(=O)C)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@@H]2CC[C@H]3[C@]1([C@H](C2=C)OC(=O)C)[C@@]4([C@@H]([C@@H]5[C@@]3(CCCC5(C)C)CO4)OC(=O)C)O |
| InChI | InChI=1S/C26H36O8/c1-13-17-8-9-18-24-11-7-10-23(5,6)19(24)22(34-16(4)29)26(30,31-12-24)25(18,20(13)32-14(2)27)21(17)33-15(3)28/h17-22,30H,1,7-12H2,2-6H3/t17-,18-,19+,20+,21+,22-,24+,25-,26+/m1/s1 |
| InChI Key | VOVXHSYTZHSKDD-DSEORVOCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O8 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5R,7S,8S,9R,10R,11S,18S)-7,10-diacetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/61091f00-8643-11ee-864f-57fd755bd788.jpg "2D Structure of [(1S,2R,5R,7S,8S,9R,10R,11S,18S)-7,10-diacetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-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 | 99.04% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.40% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.44% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.02% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.89% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.45% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.35% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.72% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.63% | 96.38% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.06% | 82.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.76% | 92.62% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.80% | 97.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.23% | 91.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.16% | 82.69% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.11% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.32% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.27% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.66% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.38% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.58% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.28% | 95.56% |
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 rubescens |
| PubChem | 162978904 |
| LOTUS | LTS0168738 |
| wikiData | Q105290472 |