(3,9,10,15-Tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl)methyl acetate
| Internal ID | 5364f1b5-edc8-4138-8d6b-9c31167954fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (3,9,10,15-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl)methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OC3)O)O)O)C |
| SMILES (Isomeric) | CC(=O)OCC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OC3)O)O)O)C |
| InChI | InChI=1S/C22H30O8/c1-10-12-6-13(24)15-20-9-30-22(28,21(15,7-12)17(10)26)18(27)16(20)19(3,5-4-14(20)25)8-29-11(2)23/h12-16,18,24-25,27-28H,1,4-9H2,2-3H3 |
| InChI Key | WCTFNFXLZNQINE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O8 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of (3,9,10,15-Tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5ad025a0-8569-11ee-be19-4b39275d4ff2.jpg "2D Structure of (3,9,10,15-Tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.73% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.37% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.55% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.35% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.45% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.91% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.51% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.99% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.32% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.06% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.45% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.84% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.52% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.46% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.14% | 95.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.08% | 91.07% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.71% | 95.38% |
| CHEMBL5028 | O14672 | ADAM10 | 80.70% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.56% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.49% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.36% | 96.38% |
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 henryi |
| Isodon oresbius |
| PubChem | 77916064 |
| LOTUS | LTS0064990 |
| wikiData | Q104667559 |