2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | 2219df61-a6f8-40d1-86d3-ad1bab3ab8e9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O7/c1-13(2)14(3)23-24(35-23)27(6,33)21-7-8-28(34)16-10-17(29)15-9-18(30)19(31)11-25(15,4)22(16)20(32)12-26(21,28)5/h10,13-15,18-24,30-34H,7-9,11-12H2,1-6H3 |
| InChI Key | XOURWYNWSRJWSE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O7 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/886ca990-86fa-11ee-b16f-cbbc6c6a8086.jpg "2D Structure of 2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | - | 0.5548 | 55.48% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7357 | 73.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8641 | 86.41% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | - | 0.7909 | 79.09% |
| P-glycoprotein inhibitior | - | 0.6217 | 62.17% |
| P-glycoprotein substrate | - | 0.5269 | 52.69% |
| CYP3A4 substrate | + | 0.6890 | 68.90% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8769 | 87.69% |
| CYP3A4 inhibition | - | 0.7938 | 79.38% |
| CYP2C9 inhibition | - | 0.7412 | 74.12% |
| CYP2C19 inhibition | - | 0.7364 | 73.64% |
| CYP2D6 inhibition | - | 0.9378 | 93.78% |
| CYP1A2 inhibition | - | 0.6800 | 68.00% |
| CYP2C8 inhibition | - | 0.6072 | 60.72% |
| CYP inhibitory promiscuity | - | 0.9276 | 92.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5565 | 55.65% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | + | 0.5397 | 53.97% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4447 | 44.47% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5518 | 55.18% |
| skin sensitisation | - | 0.7549 | 75.49% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7040 | 70.40% |
| Acute Oral Toxicity (c) | III | 0.3226 | 32.26% |
| Estrogen receptor binding | + | 0.7208 | 72.08% |
| Androgen receptor binding | + | 0.7340 | 73.40% |
| Thyroid receptor binding | + | 0.5901 | 59.01% |
| Glucocorticoid receptor binding | + | 0.7275 | 72.75% |
| Aromatase binding | + | 0.6588 | 65.88% |
| PPAR gamma | - | 0.5119 | 51.19% |
| Honey bee toxicity | - | 0.8095 | 80.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.85% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.18% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.68% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.53% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.31% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.56% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.41% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.22% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.17% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.92% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.78% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.41% | 93.04% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.06% | 85.30% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.62% | 94.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.22% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.74% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.57% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.11% | 90.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.37% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.33% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.89% | 99.23% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 81.42% | 100.00% |
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 | 85448013 |
| LOTUS | LTS0209851 |
| wikiData | Q105337936 |