1-(3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate
| Internal ID | ac02fd5f-91f1-47fa-9d04-2f0c2b27b920 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | 1-(3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate |
| SMILES (Canonical) | CC(C1CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)O)C)O)OC(=O)C=CC5=CC=CC=C5 |
| SMILES (Isomeric) | CC(C1CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)O)C)O)OC(=O)C=CC5=CC=CC=C5 |
| InChI | InChI=1S/C30H40O6/c1-19(36-26(33)10-9-20-7-5-4-6-8-20)23-13-16-30(35)28(23,3)25(32)18-24-27(2)14-12-22(31)17-21(27)11-15-29(24,30)34/h4-11,19,22-25,31-32,34-35H,12-18H2,1-3H3 |
| InChI Key | BPTWUMQKPBIGJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O6 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of 1-(3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e546f4c0-8558-11ee-9ae2-a1f589264a3b.jpg "2D Structure of 1-(3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.15% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.83% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.61% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.28% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.26% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.25% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.16% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.61% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.20% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.19% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.36% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 87.06% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.49% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.68% | 95.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.07% | 94.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.93% | 95.93% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.44% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.11% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.62% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.17% | 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.
| Orthosia guilleminiana |
| PubChem | 163005212 |
| LOTUS | LTS0094940 |
| wikiData | Q104944035 |