3,9,16,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,10-dione
| Internal ID | 01b94a63-f6a1-4309-a72f-d8b25023ea55 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | 3,9,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,10-dione |
| SMILES (Canonical) | CC1(CCCC23C1C(=O)C(C45C2C(CC(C4O)C(=C)C5=O)O)(OC3O)O)C |
| SMILES (Isomeric) | CC1(CCCC23C1C(=O)C(C45C2C(CC(C4O)C(=C)C5=O)O)(OC3O)O)C |
| InChI | InChI=1S/C20H26O7/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)15(24)20(26,27-16(18)25)19(11,13(8)22)14(9)23/h9-12,14,16,21,23,25-26H,1,4-7H2,2-3H3 |
| InChI Key | LQWAOFBMNVFYQX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of 3,9,16,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2aa46380-8544-11ee-bcda-3f478cdef92b.jpg "2D Structure of 3,9,16,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,10-dione")
| 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 | 96.94% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.29% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.64% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.54% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.89% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.56% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.05% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.37% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.31% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.11% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.42% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.68% | 93.04% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.36% | 89.63% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.10% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.96% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.85% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.43% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.07% | 93.00% |
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 |
| PubChem | 163058231 |
| LOTUS | LTS0191411 |
| wikiData | Q105155917 |