13-Methyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 017e0d68-cbd7-4945-90fe-abb9039d4cae |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 13-methyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O/c1-17(2)20(5)18(3)15-19(4)26-11-12-27-25-9-7-21-16-22(29)8-10-23(21)24(25)13-14-28(26,27)6/h15,17,19-27,29H,7-14,16H2,1-6H3 |
| InChI Key | XHBUOPUSZGNMDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O |
| Molecular Weight | 400.70 g/mol |
| Exact Mass | 400.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 7.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 13-Methyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2a5d8900-8596-11ee-b945-b7c07d098916.jpg "2D Structure of 13-Methyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5366 | 53.66% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4724 | 47.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8432 | 84.32% |
| OATP1B3 inhibitior | + | 0.8703 | 87.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5548 | 55.48% |
| P-glycoprotein inhibitior | - | 0.6618 | 66.18% |
| P-glycoprotein substrate | - | 0.5925 | 59.25% |
| CYP3A4 substrate | + | 0.7166 | 71.66% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8551 | 85.51% |
| CYP2C9 inhibition | - | 0.8281 | 82.81% |
| CYP2C19 inhibition | - | 0.7524 | 75.24% |
| CYP2D6 inhibition | - | 0.9528 | 95.28% |
| CYP1A2 inhibition | - | 0.8554 | 85.54% |
| CYP2C8 inhibition | - | 0.6666 | 66.66% |
| CYP inhibitory promiscuity | - | 0.7301 | 73.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5454 | 54.54% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9489 | 94.89% |
| Skin irritation | + | 0.7214 | 72.14% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.6844 | 68.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4279 | 42.79% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | + | 0.6416 | 64.16% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7491 | 74.91% |
| Acute Oral Toxicity (c) | III | 0.8289 | 82.89% |
| Estrogen receptor binding | + | 0.8166 | 81.66% |
| Androgen receptor binding | + | 0.7762 | 77.62% |
| Thyroid receptor binding | + | 0.6807 | 68.07% |
| Glucocorticoid receptor binding | + | 0.6636 | 66.36% |
| Aromatase binding | + | 0.5271 | 52.71% |
| PPAR gamma | + | 0.5706 | 57.06% |
| Honey bee toxicity | - | 0.4808 | 48.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 | 96.86% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.23% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.16% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.99% | 95.93% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.35% | 85.31% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.04% | 96.38% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.08% | 98.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.72% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.67% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.54% | 82.69% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.51% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.72% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.63% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.07% | 91.11% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.71% | 97.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.52% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.20% | 98.10% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.74% | 98.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.26% | 96.61% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.98% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.33% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.97% | 90.71% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.63% | 94.78% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.50% | 99.18% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.29% | 95.71% |
| CHEMBL268 | P43235 | Cathepsin K | 81.10% | 96.85% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.07% | 96.77% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.86% | 97.64% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.74% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 80.58% | 96.01% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.24% | 89.00% |
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| PubChem | 163027147 |
| LOTUS | LTS0131727 |
| wikiData | Q105327983 |