17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol
| Internal ID | 7c83876a-6137-4e8c-bb20-1700ccb89963 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O3/c1-16(2)17(3)7-8-18(4)22-11-12-23-21-10-9-19-13-20(29)14-25(31)28(19,6)26(21)24(30)15-27(22,23)5/h9,16-18,20-26,29-31H,7-8,10-15H2,1-6H3 |
| InChI Key | BIYANMICVIESRU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O3 |
| Molecular Weight | 432.70 g/mol |
| Exact Mass | 432.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d91ef400-857b-11ee-8ea9-49eb4028a909.jpg "2D Structure of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.5931 | 59.31% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5034 | 50.34% |
| OATP2B1 inhibitior | - | 0.7202 | 72.02% |
| OATP1B1 inhibitior | + | 0.8785 | 87.85% |
| OATP1B3 inhibitior | + | 0.9608 | 96.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6381 | 63.81% |
| P-glycoprotein inhibitior | - | 0.6491 | 64.91% |
| P-glycoprotein substrate | + | 0.6798 | 67.98% |
| CYP3A4 substrate | + | 0.7045 | 70.45% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8438 | 84.38% |
| CYP2C9 inhibition | - | 0.8758 | 87.58% |
| CYP2C19 inhibition | - | 0.8529 | 85.29% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.8883 | 88.83% |
| CYP2C8 inhibition | - | 0.6361 | 63.61% |
| CYP inhibitory promiscuity | - | 0.5436 | 54.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5915 | 59.15% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9607 | 96.07% |
| Skin irritation | + | 0.5896 | 58.96% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.7315 | 73.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3750 | 37.50% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5476 | 54.76% |
| skin sensitisation | - | 0.6423 | 64.23% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6071 | 60.71% |
| Acute Oral Toxicity (c) | I | 0.8086 | 80.86% |
| Estrogen receptor binding | + | 0.7566 | 75.66% |
| Androgen receptor binding | + | 0.7975 | 79.75% |
| Thyroid receptor binding | + | 0.6092 | 60.92% |
| Glucocorticoid receptor binding | + | 0.6708 | 67.08% |
| Aromatase binding | + | 0.5386 | 53.86% |
| PPAR gamma | - | 0.5201 | 52.01% |
| Honey bee toxicity | - | 0.7304 | 73.04% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 98.38% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.24% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.37% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.23% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.85% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.79% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.36% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.27% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.43% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.15% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.92% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.75% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.74% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73832444 |
| LOTUS | LTS0209925 |
| wikiData | Q104936869 |