Gorgostanol
| Internal ID | 500e752a-1ad2-4e49-887b-cb364065aad6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | (3R)-3-[(1R,2R)-2-[(1S)-1-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1-methylcyclopropyl]-2-methylbutan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O/c1-19(18-31)21(3)30(6)17-27(30)20(2)24-12-13-25-23-11-10-22-9-7-8-15-28(22,4)26(23)14-16-29(24,25)5/h19-27,31H,7-18H2,1-6H3/t19?,20-,21+,22?,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1 |
| InChI Key | LIZLCFHZAMYZIS-VYTLVUBMSA-N |
| Popularity | 5 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 | 10.30 |
| Atomic LogP (AlogP) | 7.96 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | - | 0.5280 | 52.80% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.7769 | 77.69% |
| OATP2B1 inhibitior | - | 0.5780 | 57.80% |
| OATP1B1 inhibitior | + | 0.8719 | 87.19% |
| OATP1B3 inhibitior | + | 0.8964 | 89.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5580 | 55.80% |
| P-glycoprotein inhibitior | - | 0.6123 | 61.23% |
| P-glycoprotein substrate | - | 0.6867 | 68.67% |
| CYP3A4 substrate | + | 0.6742 | 67.42% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.7141 | 71.41% |
| CYP3A4 inhibition | - | 0.8397 | 83.97% |
| CYP2C9 inhibition | - | 0.6665 | 66.65% |
| CYP2C19 inhibition | - | 0.7247 | 72.47% |
| CYP2D6 inhibition | - | 0.9223 | 92.23% |
| CYP1A2 inhibition | - | 0.7026 | 70.26% |
| CYP2C8 inhibition | - | 0.6667 | 66.67% |
| CYP inhibitory promiscuity | - | 0.6924 | 69.24% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6291 | 62.91% |
| Eye corrosion | - | 0.9208 | 92.08% |
| Eye irritation | - | 0.9025 | 90.25% |
| Skin irritation | - | 0.7775 | 77.75% |
| Skin corrosion | - | 0.9685 | 96.85% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4731 | 47.31% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6108 | 61.08% |
| skin sensitisation | + | 0.4805 | 48.05% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9254 | 92.54% |
| Acute Oral Toxicity (c) | III | 0.6959 | 69.59% |
| Estrogen receptor binding | + | 0.7549 | 75.49% |
| Androgen receptor binding | + | 0.7089 | 70.89% |
| Thyroid receptor binding | + | 0.5884 | 58.84% |
| Glucocorticoid receptor binding | + | 0.7432 | 74.32% |
| Aromatase binding | + | 0.6130 | 61.30% |
| PPAR gamma | + | 0.5675 | 56.75% |
| Honey bee toxicity | - | 0.8245 | 82.45% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9737 | 97.37% |
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 |
|---|---|---|---|---|
| CHEMBL237 | P41145 | Kappa opioid receptor | 97.50% | 98.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.19% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 95.56% | 96.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.60% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.41% | 82.69% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 90.86% | 95.42% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.50% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.89% | 95.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.28% | 93.04% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.18% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.06% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 86.71% | 96.85% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.81% | 91.79% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 85.62% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.58% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.37% | 97.93% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.99% | 95.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.62% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.24% | 95.93% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.04% | 97.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.81% | 89.05% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.32% | 98.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.06% | 95.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.82% | 99.35% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.81% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.29% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.20% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.88% | 93.56% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.85% | 89.92% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.53% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.07% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.68% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.03% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129670957 |
| LOTUS | LTS0016025 |
| wikiData | Q104253166 |