methyl 3-acetyloxy-17-hydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
| Internal ID | ad14d115-e14b-4a19-913c-1a36e228f8ec |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | methyl 3-acetyloxy-17-hydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13,18-20,29,31H,9-12,14H2,1-8H3 |
| InChI Key | DZXRNRBENGRMTG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O7 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl 3-acetyloxy-17-hydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ca02ab10-8337-11ee-94c0-dfea98f5e45c.jpg "2D Structure of methyl 3-acetyloxy-17-hydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | - | 0.5278 | 52.78% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8973 | 89.73% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.7699 | 76.99% |
| OATP1B3 inhibitior | - | 0.2604 | 26.04% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.5489 | 54.89% |
| BSEP inhibitior | + | 0.9596 | 95.96% |
| P-glycoprotein inhibitior | - | 0.4418 | 44.18% |
| P-glycoprotein substrate | - | 0.6159 | 61.59% |
| CYP3A4 substrate | + | 0.6976 | 69.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9016 | 90.16% |
| CYP3A4 inhibition | - | 0.8213 | 82.13% |
| CYP2C9 inhibition | - | 0.7215 | 72.15% |
| CYP2C19 inhibition | - | 0.9031 | 90.31% |
| CYP2D6 inhibition | - | 0.9543 | 95.43% |
| CYP1A2 inhibition | - | 0.7860 | 78.60% |
| CYP2C8 inhibition | + | 0.6028 | 60.28% |
| CYP inhibitory promiscuity | - | 0.8231 | 82.31% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9720 | 97.20% |
| Carcinogenicity (trinary) | Non-required | 0.6755 | 67.55% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.8723 | 87.23% |
| Skin irritation | - | 0.5818 | 58.18% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4236 | 42.36% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6023 | 60.23% |
| skin sensitisation | - | 0.8867 | 88.67% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6021 | 60.21% |
| Acute Oral Toxicity (c) | III | 0.4122 | 41.22% |
| Estrogen receptor binding | + | 0.8297 | 82.97% |
| Androgen receptor binding | + | 0.7180 | 71.80% |
| Thyroid receptor binding | + | 0.7252 | 72.52% |
| Glucocorticoid receptor binding | + | 0.7700 | 77.00% |
| Aromatase binding | + | 0.8038 | 80.38% |
| PPAR gamma | + | 0.6214 | 62.14% |
| Honey bee toxicity | - | 0.7899 | 78.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 98.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.06% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.43% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.43% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.92% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.76% | 94.75% |
| CHEMBL5028 | O14672 | ADAM10 | 82.41% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.39% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.70% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.91% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.29% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85123262 |
| LOTUS | LTS0190542 |
| wikiData | Q105104718 |