9,14-Dihydroxy-17-(hydroxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
| Internal ID | 7e27fab2-c658-4d14-b306-e9e8e8d5343e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 9,14-dihydroxy-17-(hydroxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| SMILES (Canonical) | CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5CO)C(=O)O2)O)C |
| SMILES (Isomeric) | CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5CO)C(=O)O2)O)C |
| InChI | InChI=1S/C20H28O7/c1-18(2)4-3-12-20(8-26-16(24)14(18)20)13-11(22)5-9-6-19(13,17(25)27-12)15(23)10(9)7-21/h9-14,16,21-22,24H,3-8H2,1-2H3 |
| InChI Key | VXUVMWLQDKLAFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O7 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of 9,14-Dihydroxy-17-(hydroxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7e5eabb0-85d2-11ee-89b4-910b594cd1fe.jpg "2D Structure of 9,14-Dihydroxy-17-(hydroxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.45% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.43% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.52% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.30% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.85% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.62% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.46% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.32% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.62% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.38% | 95.56% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 84.25% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.62% | 96.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.89% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.21% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.89% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.36% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.26% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.23% | 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 sculponeatus |
| PubChem | 75225276 |
| LOTUS | LTS0198424 |
| wikiData | Q105298767 |