24-epi-Castasterone
| Internal ID | aacb5624-b929-4c37-8dc7-2a90749bb58a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O |
| SMILES (Isomeric) | CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O |
| InChI | InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3 |
| InChI Key | VYUIKSFYFRVQLF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O5 |
| Molecular Weight | 464.70 g/mol |
| Exact Mass | 464.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 72050-71-6 |
| 80736-41-0 |
| DTXSID80861030 |
| 2,3,22,23-tetrahydroxyergostan-6-one |
| FT-0650559 |
| FT-0664414 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | - | 0.6817 | 68.17% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8064 | 80.64% |
| OATP2B1 inhibitior | - | 0.5790 | 57.90% |
| OATP1B1 inhibitior | + | 0.8512 | 85.12% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.6511 | 65.11% |
| P-glycoprotein inhibitior | - | 0.6631 | 66.31% |
| P-glycoprotein substrate | - | 0.6001 | 60.01% |
| CYP3A4 substrate | + | 0.6953 | 69.53% |
| CYP2C9 substrate | - | 0.8312 | 83.12% |
| CYP2D6 substrate | - | 0.7607 | 76.07% |
| CYP3A4 inhibition | - | 0.8319 | 83.19% |
| CYP2C9 inhibition | - | 0.8733 | 87.33% |
| CYP2C19 inhibition | - | 0.8857 | 88.57% |
| CYP2D6 inhibition | - | 0.9707 | 97.07% |
| CYP1A2 inhibition | - | 0.7509 | 75.09% |
| CYP2C8 inhibition | - | 0.8433 | 84.33% |
| CYP inhibitory promiscuity | - | 0.9759 | 97.59% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6953 | 69.53% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9390 | 93.90% |
| Skin irritation | + | 0.6626 | 66.26% |
| Skin corrosion | - | 0.9247 | 92.47% |
| Ames mutagenesis | - | 0.8370 | 83.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5567 | 55.67% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5251 | 52.51% |
| skin sensitisation | - | 0.7132 | 71.32% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7741 | 77.41% |
| Acute Oral Toxicity (c) | III | 0.6116 | 61.16% |
| Estrogen receptor binding | + | 0.6529 | 65.29% |
| Androgen receptor binding | + | 0.7376 | 73.76% |
| Thyroid receptor binding | + | 0.5588 | 55.88% |
| Glucocorticoid receptor binding | + | 0.5587 | 55.87% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5968 | 59.68% |
| Honey bee toxicity | - | 0.7113 | 71.13% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 | 97.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.65% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.67% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.49% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.50% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.95% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.82% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.91% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.84% | 85.31% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.35% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.92% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.38% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.08% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.21% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.77% | 95.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.61% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.20% | 96.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.94% | 97.05% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.70% | 92.88% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.69% | 98.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.17% | 93.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.88% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.77% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.51% | 95.93% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.00% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.80% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13039027 |
| LOTUS | LTS0020071 |
| wikiData | Q105299494 |