10,13-dimethyl-17-(1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl)-7,8,9,11,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-1,12-dione
| Internal ID | e3ebd408-e88f-4625-99c6-841a9330e8c5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | 10,13-dimethyl-17-(1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl)-7,8,9,11,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-1,12-dione |
| SMILES (Canonical) | CC12CC(C(CO1)C3CCC4C3(C(=O)CC5C4CC=C6C5(C(=O)C=CC6)C)C)OC(=O)C2=C |
| SMILES (Isomeric) | CC12CC(C(CO1)C3CCC4C3(C(=O)CC5C4CC=C6C5(C(=O)C=CC6)C)C)OC(=O)C2=C |
| InChI | InChI=1S/C28H34O5/c1-15-25(31)33-22-13-26(15,2)32-14-18(22)20-11-10-19-17-9-8-16-6-5-7-23(29)27(16,3)21(17)12-24(30)28(19,20)4/h5,7-8,17-22H,1,6,9-14H2,2-4H3 |
| InChI Key | NRYVNADIUCWEFQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O5 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-(1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl)-7,8,9,11,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-1,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7f99f4f0-86a9-11ee-a06e-23e65a7e28c4.jpg "2D Structure of 10,13-dimethyl-17-(1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl)-7,8,9,11,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-1,12-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 | 96.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.08% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.66% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.52% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.28% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.27% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.39% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.34% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.72% | 98.95% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.57% | 80.96% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.20% | 96.39% |
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.
| Datura innoxia |
| PubChem | 163019618 |
| LOTUS | LTS0198282 |
| wikiData | Q105184919 |