[(2S,5S,7R,8S,9R,10S,11R)-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
| Internal ID | 0938d3e8-f5fb-4ef9-aa08-5a940a74a75a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(2S,5S,7R,8S,9R,10S,11R)-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2CC3(C1C45CCCC(C4C(C3(OC5)O)O)(C)C)C(C2=C)O |
| SMILES (Isomeric) | CC(=O)OC1C[C@@H]2C[C@]3([C@@H]1C45CCCC([C@H]4[C@@H]([C@@]3(OC5)O)O)(C)C)[C@@H](C2=C)O |
| InChI | InChI=1S/C22H32O6/c1-11-13-8-14(28-12(2)23)15-20-7-5-6-19(3,4)16(20)18(25)22(26,27-10-20)21(15,9-13)17(11)24/h13-18,24-26H,1,5-10H2,2-4H3/t13-,14?,15+,16-,17-,18+,20?,21+,22+/m1/s1 |
| InChI Key | RCPNJMOECJYANN-ZSKWDBNYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [(2S,5S,7R,8S,9R,10S,11R)-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/987c7630-8618-11ee-985c-39669ac127f4.jpg "2D Structure of [(2S,5S,7R,8S,9R,10S,11R)-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-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 | 96.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.76% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.70% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.88% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.58% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.89% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.61% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.39% | 96.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.33% | 95.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.98% | 91.07% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.78% | 94.08% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.18% | 82.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.26% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.91% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.01% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.00% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.95% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.63% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.50% | 95.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.43% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.14% | 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 ternifolius |
| PubChem | 5318555 |
| LOTUS | LTS0221526 |
| wikiData | Q105233852 |