(24R)-24-Ethyl-3beta-hydroxycholesta-5,8-diene-7-one
| Internal ID | 3fbe3932-ad8f-47ea-8eb8-20ab5a829b0f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3=C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C |
| InChI | InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-24,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,28+,29-/m1/s1 |
| InChI Key | KOMFLQBTVSCQMC-DEDJOHNFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H46O2 |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6287 | 62.87% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6509 | 65.09% |
| OATP2B1 inhibitior | - | 0.8644 | 86.44% |
| OATP1B1 inhibitior | + | 0.8079 | 80.79% |
| OATP1B3 inhibitior | + | 0.9887 | 98.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8855 | 88.55% |
| P-glycoprotein inhibitior | + | 0.6481 | 64.81% |
| P-glycoprotein substrate | + | 0.5621 | 56.21% |
| CYP3A4 substrate | + | 0.6426 | 64.26% |
| CYP2C9 substrate | - | 0.7696 | 76.96% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.8167 | 81.67% |
| CYP2C9 inhibition | - | 0.9299 | 92.99% |
| CYP2C19 inhibition | - | 0.8821 | 88.21% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.9484 | 94.84% |
| CYP2C8 inhibition | - | 0.7765 | 77.65% |
| CYP inhibitory promiscuity | - | 0.6720 | 67.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5525 | 55.25% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9548 | 95.48% |
| Skin irritation | + | 0.5508 | 55.08% |
| Skin corrosion | - | 0.9676 | 96.76% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5945 | 59.45% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5098 | 50.98% |
| skin sensitisation | + | 0.5678 | 56.78% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8291 | 82.91% |
| Acute Oral Toxicity (c) | III | 0.5069 | 50.69% |
| Estrogen receptor binding | + | 0.8580 | 85.80% |
| Androgen receptor binding | + | 0.8127 | 81.27% |
| Thyroid receptor binding | + | 0.7070 | 70.70% |
| Glucocorticoid receptor binding | + | 0.8400 | 84.00% |
| Aromatase binding | + | 0.5372 | 53.72% |
| PPAR gamma | + | 0.6584 | 65.84% |
| Honey bee toxicity | - | 0.7964 | 79.64% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.30% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.30% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.82% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.57% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.16% | 91.11% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 88.98% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.92% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.75% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.86% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.50% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.58% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.73% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.59% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.84% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.48% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.47% | 86.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.51% | 94.78% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.24% | 82.69% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.22% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11112739 |
| LOTUS | LTS0038269 |
| wikiData | Q105143872 |