[3-(7-acetyloxy-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-17-yl)-2-oxopropyl] acetate
| Internal ID | c589ef3c-8c73-4116-ac64-5301bd3392c1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [3-(7-acetyloxy-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-17-yl)-2-oxopropyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(=O)CC1CC(=O)C2C1(CCC3C2(C(CC4C3(C=CC(=O)C4(C)C)C)OC(=O)C)C)C |
| SMILES (Isomeric) | CC(=O)OCC(=O)CC1CC(=O)C2C1(CCC3C2(C(CC4C3(C=CC(=O)C4(C)C)C)OC(=O)C)C)C |
| InChI | InChI=1S/C29H40O7/c1-16(30)35-15-19(32)12-18-13-20(33)25-27(18,5)10-8-21-28(6)11-9-23(34)26(3,4)22(28)14-24(29(21,25)7)36-17(2)31/h9,11,18,21-22,24-25H,8,10,12-15H2,1-7H3 |
| InChI Key | MBWZKRSAIUMOQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O7 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [3-(7-acetyloxy-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-17-yl)-2-oxopropyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/444e1260-81f9-11ee-a299-eb535c93bfbf.jpg "2D Structure of [3-(7-acetyloxy-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-17-yl)-2-oxopropyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | - | 0.7176 | 71.76% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8559 | 85.59% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.7886 | 78.86% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9655 | 96.55% |
| P-glycoprotein inhibitior | + | 0.8446 | 84.46% |
| P-glycoprotein substrate | - | 0.5388 | 53.88% |
| CYP3A4 substrate | + | 0.6922 | 69.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9038 | 90.38% |
| CYP3A4 inhibition | - | 0.8086 | 80.86% |
| CYP2C9 inhibition | - | 0.8749 | 87.49% |
| CYP2C19 inhibition | - | 0.8657 | 86.57% |
| CYP2D6 inhibition | - | 0.9548 | 95.48% |
| CYP1A2 inhibition | - | 0.9553 | 95.53% |
| CYP2C8 inhibition | + | 0.4458 | 44.58% |
| CYP inhibitory promiscuity | - | 0.8225 | 82.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6137 | 61.37% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | - | 0.6239 | 62.39% |
| Skin corrosion | - | 0.9747 | 97.47% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7410 | 74.10% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5484 | 54.84% |
| skin sensitisation | - | 0.8128 | 81.28% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4788 | 47.88% |
| Acute Oral Toxicity (c) | III | 0.5910 | 59.10% |
| Estrogen receptor binding | + | 0.7999 | 79.99% |
| Androgen receptor binding | + | 0.6393 | 63.93% |
| Thyroid receptor binding | + | 0.5967 | 59.67% |
| Glucocorticoid receptor binding | + | 0.8364 | 83.64% |
| Aromatase binding | + | 0.7352 | 73.52% |
| PPAR gamma | + | 0.6643 | 66.43% |
| Honey bee toxicity | - | 0.7966 | 79.66% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 97.69% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.58% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.28% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.19% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.52% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.24% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.96% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.69% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.24% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.75% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.55% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.95% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.02% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.95% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.63% | 93.04% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.11% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.66% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.36% | 90.17% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.33% | 97.63% |
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.
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| There are no matching plants. |
| PubChem | 22297847 |
| LOTUS | LTS0052484 |
| wikiData | Q104171547 |