4,10,13-trimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 650af572-fde7-47e9-9d2f-43fc6d96e8e3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 4,10,13-trimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h7,9,18-26,29H,8,10-17H2,1-6H3 |
| InChI Key | KUVJXIWTCCCGQO-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 | 8.90 |
| Atomic LogP (AlogP) | 7.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4,10,13-trimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/a04e12b0-8658-11ee-a88a-4b1aab850183.jpg "2D Structure of 4,10,13-trimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.5290 | 52.90% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4572 | 45.72% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.7650 | 76.50% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4713 | 47.13% |
| P-glycoprotein inhibitior | - | 0.5336 | 53.36% |
| P-glycoprotein substrate | - | 0.7039 | 70.39% |
| CYP3A4 substrate | + | 0.6850 | 68.50% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8886 | 88.86% |
| CYP2C9 inhibition | - | 0.8344 | 83.44% |
| CYP2C19 inhibition | - | 0.7614 | 76.14% |
| CYP2D6 inhibition | - | 0.9670 | 96.70% |
| CYP1A2 inhibition | - | 0.7896 | 78.96% |
| CYP2C8 inhibition | - | 0.8241 | 82.41% |
| CYP inhibitory promiscuity | - | 0.7282 | 72.82% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6671 | 66.71% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9470 | 94.70% |
| Skin irritation | + | 0.6482 | 64.82% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4549 | 45.49% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5403 | 54.03% |
| skin sensitisation | + | 0.6606 | 66.06% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9244 | 92.44% |
| Acute Oral Toxicity (c) | III | 0.8289 | 82.89% |
| Estrogen receptor binding | + | 0.7999 | 79.99% |
| Androgen receptor binding | + | 0.7102 | 71.02% |
| Thyroid receptor binding | + | 0.6351 | 63.51% |
| Glucocorticoid receptor binding | + | 0.7191 | 71.91% |
| Aromatase binding | - | 0.5158 | 51.58% |
| PPAR gamma | - | 0.4901 | 49.01% |
| Honey bee toxicity | - | 0.7117 | 71.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 | 95.59% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.16% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.69% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.65% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.59% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.98% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.41% | 99.35% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.36% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.71% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.03% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.86% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.72% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.40% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.23% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.48% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.16% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.81% | 92.86% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.47% | 85.31% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.47% | 96.61% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.91% | 95.92% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.88% | 97.79% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.66% | 95.58% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.61% | 97.05% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.38% | 95.71% |
| CHEMBL204 | P00734 | Thrombin | 81.98% | 96.01% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.83% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.58% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.50% | 94.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.80% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.71% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.22% | 90.71% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.14% | 99.18% |
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compound!
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| PubChem | 85562709 |
| LOTUS | LTS0154161 |
| wikiData | Q105146379 |