5Beta-stigmastane
| Internal ID | 23f22baa-14fb-4860-8cce-e829c742a995 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | GKBHKNPLNHLYHT-LKHYOGBDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H52 |
| Molecular Weight | 400.70 g/mol |
| Exact Mass | 400.406901659 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 11.90 |
| Atomic LogP (AlogP) | 9.13 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| CHEBI:20676 |
| RefChem:103547 |
| 4705-29-7 |
| (5beta)-Stigmastane |
| beta alpha alpha 20R 24R-ETHYLCHOLESTANE |
| (5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene |
| beta-Stigmastane |
| 5b-stigmastan |
| Stigmastane, (5beta)- |
| Z454BZJ5T3 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.5808 | 58.08% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.6920 | 69.20% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8678 | 86.78% |
| OATP1B3 inhibitior | + | 0.9646 | 96.46% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4619 | 46.19% |
| P-glycoprotein inhibitior | - | 0.5223 | 52.23% |
| P-glycoprotein substrate | - | 0.6149 | 61.49% |
| CYP3A4 substrate | + | 0.6786 | 67.86% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.7022 | 70.22% |
| CYP3A4 inhibition | - | 0.9093 | 90.93% |
| CYP2C9 inhibition | - | 0.8289 | 82.89% |
| CYP2C19 inhibition | - | 0.8253 | 82.53% |
| CYP2D6 inhibition | - | 0.9508 | 95.08% |
| CYP1A2 inhibition | - | 0.8356 | 83.56% |
| CYP2C8 inhibition | - | 0.7917 | 79.17% |
| CYP inhibitory promiscuity | + | 0.5289 | 52.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5777 | 57.77% |
| Eye corrosion | - | 0.8682 | 86.82% |
| Eye irritation | - | 0.7247 | 72.47% |
| Skin irritation | - | 0.7751 | 77.51% |
| Skin corrosion | - | 0.9660 | 96.60% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6533 | 65.33% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5844 | 58.44% |
| skin sensitisation | + | 0.8075 | 80.75% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.9342 | 93.42% |
| Acute Oral Toxicity (c) | IV | 0.5589 | 55.89% |
| Estrogen receptor binding | + | 0.7774 | 77.74% |
| Androgen receptor binding | + | 0.7479 | 74.79% |
| Thyroid receptor binding | + | 0.5942 | 59.42% |
| Glucocorticoid receptor binding | + | 0.7109 | 71.09% |
| Aromatase binding | - | 0.4908 | 49.08% |
| PPAR gamma | + | 0.5519 | 55.19% |
| Honey bee toxicity | - | 0.7883 | 78.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.90% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.70% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.04% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.87% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.21% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.56% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.48% | 97.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.99% | 82.69% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.63% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.30% | 97.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.57% | 95.88% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 87.53% | 89.92% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.53% | 89.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.49% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.35% | 90.71% |
| CHEMBL268 | P43235 | Cathepsin K | 84.87% | 96.85% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.70% | 90.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.37% | 93.18% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.72% | 97.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.53% | 99.18% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.16% | 93.99% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 83.16% | 95.42% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.07% | 98.05% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.82% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.70% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.46% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.38% | 96.43% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.02% | 85.30% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.16% | 93.04% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.07% | 95.36% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.61% | 94.78% |
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