12,12-Dimethyl-16-(3-methylbutoxy)-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol
| Internal ID | 4f3f76d0-f969-4901-a605-de67078d5c0f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | 12,12-dimethyl-16-(3-methylbutoxy)-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol |
| SMILES (Canonical) | CC(C)CCOC1C23CCCC(C2C(C(O1)(C45C3C(CC(C4O)C(=C)C5O)O)O)O)(C)C |
| SMILES (Isomeric) | CC(C)CCOC1C23CCCC(C2C(C(O1)(C45C3C(CC(C4O)C(=C)C5O)O)O)O)(C)C |
| InChI | InChI=1S/C25H40O7/c1-12(2)7-10-31-21-23-9-6-8-22(4,5)17(23)20(29)25(30,32-21)24-16(23)15(26)11-14(19(24)28)13(3)18(24)27/h12,14-21,26-30H,3,6-11H2,1-2,4-5H3 |
| InChI Key | HYEIYKWRVPNFES-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O7 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of 12,12-Dimethyl-16-(3-methylbutoxy)-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/ebd05dc0-855e-11ee-8cec-15d8618aff25.jpg "2D Structure of 12,12-Dimethyl-16-(3-methylbutoxy)-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol")
| 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 | 98.87% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.50% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.97% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.09% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.45% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.87% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.48% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.89% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.13% | 94.73% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.06% | 95.50% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.62% | 92.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.51% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.36% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.46% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.22% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.49% | 96.90% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.18% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.63% | 92.62% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.23% | 95.88% |
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 | 163033255 |
| LOTUS | LTS0033426 |
| wikiData | Q105035273 |