(22S,24R)-3alpha-ureido-ergosta-4,6,8(14),22-tetraene
| Internal ID | aec54047-e208-4f53-a303-d0c8a22446d1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | [(3R,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44N2O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(31-27(30)32)13-15-28(21,5)26(23)14-16-29(24,25)6/h7-10,17-20,22,24,26H,11-16H2,1-6H3,(H3,30,31,32)/b8-7+/t19-,20+,22+,24+,26-,28-,29+/m0/s1 |
| InChI Key | QMRIXJXCSWHXLU-JEFNDHMRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H44N2O |
| Molecular Weight | 436.70 g/mol |
| Exact Mass | 436.345364031 g/mol |
| Topological Polar Surface Area (TPSA) | 55.10 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.93 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEBI:66343 |
| Q27134890 |
| 1-[(3alpha,22E)-Ergosta-4,6,8(14),22-tetraen-3-yl]urea |
| [(3R,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6125 | 61.25% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5324 | 53.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9692 | 96.92% |
| P-glycoprotein inhibitior | + | 0.8310 | 83.10% |
| P-glycoprotein substrate | - | 0.5844 | 58.44% |
| CYP3A4 substrate | + | 0.6324 | 63.24% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.8199 | 81.99% |
| CYP3A4 inhibition | - | 0.6396 | 63.96% |
| CYP2C9 inhibition | + | 0.5070 | 50.70% |
| CYP2C19 inhibition | - | 0.5112 | 51.12% |
| CYP2D6 inhibition | - | 0.8836 | 88.36% |
| CYP1A2 inhibition | - | 0.7709 | 77.09% |
| CYP2C8 inhibition | - | 0.5681 | 56.81% |
| CYP inhibitory promiscuity | + | 0.7862 | 78.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5833 | 58.33% |
| Eye corrosion | - | 0.9738 | 97.38% |
| Eye irritation | - | 0.9821 | 98.21% |
| Skin irritation | - | 0.7599 | 75.99% |
| Skin corrosion | - | 0.9063 | 90.63% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8731 | 87.31% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7826 | 78.26% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6676 | 66.76% |
| Acute Oral Toxicity (c) | III | 0.6212 | 62.12% |
| Estrogen receptor binding | + | 0.8161 | 81.61% |
| Androgen receptor binding | + | 0.6567 | 65.67% |
| Thyroid receptor binding | + | 0.6758 | 67.58% |
| Glucocorticoid receptor binding | + | 0.7612 | 76.12% |
| Aromatase binding | + | 0.6119 | 61.19% |
| PPAR gamma | + | 0.7106 | 71.06% |
| Honey bee toxicity | - | 0.8783 | 87.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 98.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.81% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.58% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.20% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.00% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.11% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.59% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.90% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.10% | 85.14% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 83.21% | 96.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.20% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.19% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 82.05% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.38% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.96% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.95% | 90.71% |
| CHEMBL204 | P00734 | Thrombin | 80.41% | 96.01% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.21% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.13% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10917111 |
| LOTUS | LTS0087891 |
| wikiData | Q27134890 |