methyl 3-acetyloxy-10-formyl-17-hydroxy-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
| Internal ID | cff1c81f-c560-4780-8225-66d8471101ba |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | methyl 3-acetyloxy-10-formyl-17-hydroxy-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/C28H38O7/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/h13-14,18-20,31H,9-12H2,1-8H3 |
| InChI Key | HWSDLRGLVXYFFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl 3-acetyloxy-10-formyl-17-hydroxy-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/2023/11/9e0a11d0-862b-11ee-9831-efc838da0589.jpg "2D Structure of methyl 3-acetyloxy-10-formyl-17-hydroxy-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 | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.5644 | 56.44% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8185 | 81.85% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.7612 | 76.12% |
| OATP1B3 inhibitior | + | 0.8575 | 85.75% |
| MATE1 inhibitior | + | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9417 | 94.17% |
| P-glycoprotein inhibitior | + | 0.6279 | 62.79% |
| P-glycoprotein substrate | - | 0.5901 | 59.01% |
| CYP3A4 substrate | + | 0.7019 | 70.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8952 | 89.52% |
| CYP3A4 inhibition | - | 0.8104 | 81.04% |
| CYP2C9 inhibition | - | 0.8058 | 80.58% |
| CYP2C19 inhibition | - | 0.9095 | 90.95% |
| CYP2D6 inhibition | - | 0.9692 | 96.92% |
| CYP1A2 inhibition | - | 0.7466 | 74.66% |
| CYP2C8 inhibition | + | 0.6863 | 68.63% |
| CYP inhibitory promiscuity | - | 0.9493 | 94.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9420 | 94.20% |
| Carcinogenicity (trinary) | Non-required | 0.6147 | 61.47% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.8884 | 88.84% |
| Skin irritation | + | 0.5412 | 54.12% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3860 | 38.60% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5834 | 58.34% |
| skin sensitisation | - | 0.7153 | 71.53% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.8104 | 81.04% |
| Acute Oral Toxicity (c) | I | 0.4816 | 48.16% |
| Estrogen receptor binding | + | 0.8179 | 81.79% |
| Androgen receptor binding | + | 0.7133 | 71.33% |
| Thyroid receptor binding | + | 0.7477 | 74.77% |
| Glucocorticoid receptor binding | + | 0.8178 | 81.78% |
| Aromatase binding | + | 0.7990 | 79.90% |
| PPAR gamma | + | 0.6894 | 68.94% |
| Honey bee toxicity | - | 0.7775 | 77.75% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 98.27% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.89% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.80% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.09% | 93.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.38% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.30% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.92% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.24% | 94.75% |
| CHEMBL5028 | O14672 | ADAM10 | 83.83% | 97.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.02% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.80% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.66% | 94.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.54% | 93.03% |
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 | 85082486 |
| LOTUS | LTS0275448 |
| wikiData | Q105110593 |