4,10,13-trimethyl-17-(4,5,6-trimethylhept-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 | 7dca1e20-84ef-408e-b3c4-55c5197fbe98 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | 4,10,13-trimethyl-17-(4,5,6-trimethylhept-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/C30H52O/c1-18(2)21(5)19(3)17-20(4)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h17-18,20-28,31H,9-16H2,1-8H3 |
| InChI Key | LPFIPZJIWTZLEY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.90 |
| Atomic LogP (AlogP) | 8.13 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4,10,13-trimethyl-17-(4,5,6-trimethylhept-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/2023/11/4cba1c20-8584-11ee-b50c-b73be432f599.jpg "2D Structure of 4,10,13-trimethyl-17-(4,5,6-trimethylhept-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 | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5196 | 51.96% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4724 | 47.24% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8139 | 81.39% |
| OATP1B3 inhibitior | + | 0.8703 | 87.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5878 | 58.78% |
| P-glycoprotein inhibitior | - | 0.5370 | 53.70% |
| P-glycoprotein substrate | - | 0.6619 | 66.19% |
| CYP3A4 substrate | + | 0.6972 | 69.72% |
| 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 | - | 0.7791 | 77.91% |
| CYP inhibitory promiscuity | - | 0.7301 | 73.01% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5454 | 54.54% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9434 | 94.34% |
| Skin irritation | + | 0.7214 | 72.14% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4048 | 40.48% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | + | 0.6416 | 64.16% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8107 | 81.07% |
| Acute Oral Toxicity (c) | III | 0.8289 | 82.89% |
| Estrogen receptor binding | + | 0.7664 | 76.64% |
| Androgen receptor binding | + | 0.7520 | 75.20% |
| Thyroid receptor binding | + | 0.6311 | 63.11% |
| Glucocorticoid receptor binding | + | 0.6675 | 66.75% |
| Aromatase binding | - | 0.4905 | 49.05% |
| PPAR gamma | - | 0.4873 | 48.73% |
| Honey bee toxicity | - | 0.5754 | 57.54% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 | 95.50% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.28% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.22% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.17% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.66% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.16% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.49% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.23% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.42% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.18% | 94.45% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.15% | 98.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.53% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.18% | 85.31% |
| CHEMBL204 | P00734 | Thrombin | 84.30% | 96.01% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.27% | 99.35% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.21% | 95.92% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.04% | 97.31% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.41% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.23% | 95.93% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.56% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.46% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.23% | 97.14% |
| CHEMBL268 | P43235 | Cathepsin K | 81.12% | 96.85% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.12% | 99.18% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.98% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.96% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.64% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.38% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.36% | 94.75% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.29% | 95.69% |
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| PubChem | 72729481 |
| LOTUS | LTS0109580 |
| wikiData | Q105155142 |