3beta,4alpha-Dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one
| Internal ID | 4360f831-3578-4211-8a56-a6fddaf86f83 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3S,4S,5R,9R,10R,13R,14R,17R)-3,4-dihydroxy-17-[(2R)-7-methoxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O4/c1-17(19(3)16-33-6)7-8-18(2)21-9-10-22-20-15-25(31)26-27(32)24(30)12-14-29(26,5)23(20)11-13-28(21,22)4/h15,18-19,21-24,26-27,30,32H,1,7-14,16H2,2-6H3/t18-,19?,21-,22+,23+,24+,26+,27-,28-,29-/m1/s1 |
| InChI Key | XCLVYKBMNARCLH-YARWUZRLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H46O4 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| CHEMBL4466028 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | - | 0.5496 | 54.96% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7751 | 77.51% |
| OATP2B1 inhibitior | - | 0.7107 | 71.07% |
| OATP1B1 inhibitior | + | 0.8622 | 86.22% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7861 | 78.61% |
| BSEP inhibitior | + | 0.8209 | 82.09% |
| P-glycoprotein inhibitior | - | 0.4630 | 46.30% |
| P-glycoprotein substrate | + | 0.5535 | 55.35% |
| CYP3A4 substrate | + | 0.7024 | 70.24% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.8545 | 85.45% |
| CYP2C9 inhibition | - | 0.8155 | 81.55% |
| CYP2C19 inhibition | - | 0.7976 | 79.76% |
| CYP2D6 inhibition | - | 0.9430 | 94.30% |
| CYP1A2 inhibition | - | 0.8401 | 84.01% |
| CYP2C8 inhibition | - | 0.7499 | 74.99% |
| CYP inhibitory promiscuity | - | 0.9666 | 96.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6826 | 68.26% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9566 | 95.66% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9494 | 94.94% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4170 | 41.70% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5172 | 51.72% |
| skin sensitisation | - | 0.8764 | 87.64% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7538 | 75.38% |
| Acute Oral Toxicity (c) | III | 0.4737 | 47.37% |
| Estrogen receptor binding | + | 0.7649 | 76.49% |
| Androgen receptor binding | + | 0.5784 | 57.84% |
| Thyroid receptor binding | + | 0.5816 | 58.16% |
| Glucocorticoid receptor binding | + | 0.7681 | 76.81% |
| Aromatase binding | + | 0.5291 | 52.91% |
| PPAR gamma | + | 0.5244 | 52.44% |
| Honey bee toxicity | - | 0.7621 | 76.21% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 | 99.08% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.06% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.15% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.74% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.30% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.72% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.87% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.33% | 97.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 88.89% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.56% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.76% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.88% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.82% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.14% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.74% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.51% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.42% | 91.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.15% | 92.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.09% | 93.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.16% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.50% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.47% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588631 |
| LOTUS | LTS0127408 |
| wikiData | Q105325231 |