[10,13-dimethyl-17-(5-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | f54d5174-a9e2-4b67-9afe-fdb3856815f3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | [10,13-dimethyl-17-(5-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O2/c1-7-19(2)8-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3 |
| InChI Key | WEZPVJHFDITLLZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 7.96 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [10,13-dimethyl-17-(5-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a8808090-7ee2-11ee-bbf4-31c11a8ffb2a.jpg "2D Structure of [10,13-dimethyl-17-(5-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5148 | 51.48% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4829 | 48.29% |
| OATP2B1 inhibitior | - | 0.7160 | 71.60% |
| OATP1B1 inhibitior | + | 0.9360 | 93.60% |
| OATP1B3 inhibitior | + | 0.9682 | 96.82% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9721 | 97.21% |
| P-glycoprotein inhibitior | + | 0.6976 | 69.76% |
| P-glycoprotein substrate | - | 0.5418 | 54.18% |
| CYP3A4 substrate | + | 0.7422 | 74.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.7811 | 78.11% |
| CYP2C9 inhibition | - | 0.8948 | 89.48% |
| CYP2C19 inhibition | + | 0.7246 | 72.46% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.9062 | 90.62% |
| CYP2C8 inhibition | + | 0.4767 | 47.67% |
| CYP inhibitory promiscuity | - | 0.5401 | 54.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4738 | 47.38% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9295 | 92.95% |
| Skin irritation | + | 0.5213 | 52.13% |
| Skin corrosion | - | 0.9816 | 98.16% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7059 | 70.59% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5581 | 55.81% |
| skin sensitisation | + | 0.4938 | 49.38% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6675 | 66.75% |
| Acute Oral Toxicity (c) | III | 0.8239 | 82.39% |
| Estrogen receptor binding | + | 0.8205 | 82.05% |
| Androgen receptor binding | + | 0.6754 | 67.54% |
| Thyroid receptor binding | - | 0.5742 | 57.42% |
| Glucocorticoid receptor binding | + | 0.7369 | 73.69% |
| Aromatase binding | + | 0.5275 | 52.75% |
| PPAR gamma | + | 0.5819 | 58.19% |
| Honey bee toxicity | - | 0.7782 | 77.82% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5605 | 56.05% |
| 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 | 98.94% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.27% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.99% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.18% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.57% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.36% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.17% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.60% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.19% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.74% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.29% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.77% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.65% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.45% | 97.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.37% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.25% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.22% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73834723 |
| LOTUS | LTS0256999 |
| wikiData | Q105303716 |