(22e)-3beta-Hydroxycholesta-5,22-dien-24-one
| Internal ID | 3609fd2d-c2b7-4a27-8880-44b9b3462547 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (E,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h6-7,11,17-18,20-24,28H,8-10,12-16H2,1-5H3/b11-6+/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChI Key | VMXMLOFNEQBYHM-INVHITAPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H42O2 |
| Molecular Weight | 398.60 g/mol |
| Exact Mass | 398.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| BDBM50041408 |
| (22e)-3beta-hydroxycholesta-5,22-dien-24-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5255 | 52.55% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7451 | 74.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.9705 | 97.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8806 | 88.06% |
| P-glycoprotein inhibitior | + | 0.6795 | 67.95% |
| P-glycoprotein substrate | + | 0.6017 | 60.17% |
| CYP3A4 substrate | + | 0.7384 | 73.84% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8766 | 87.66% |
| CYP2C9 inhibition | - | 0.9303 | 93.03% |
| CYP2C19 inhibition | - | 0.8897 | 88.97% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.9356 | 93.56% |
| CYP2C8 inhibition | - | 0.5634 | 56.34% |
| CYP inhibitory promiscuity | - | 0.8771 | 87.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4815 | 48.15% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9657 | 96.57% |
| Skin irritation | + | 0.6529 | 65.29% |
| Skin corrosion | - | 0.9713 | 97.13% |
| Ames mutagenesis | - | 0.8144 | 81.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3842 | 38.42% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6971 | 69.71% |
| skin sensitisation | + | 0.6009 | 60.09% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7390 | 73.90% |
| Acute Oral Toxicity (c) | III | 0.4769 | 47.69% |
| Estrogen receptor binding | + | 0.8788 | 87.88% |
| Androgen receptor binding | + | 0.8122 | 81.22% |
| Thyroid receptor binding | + | 0.6655 | 66.55% |
| Glucocorticoid receptor binding | + | 0.7856 | 78.56% |
| Aromatase binding | - | 0.5958 | 59.58% |
| PPAR gamma | + | 0.6604 | 66.04% |
| Honey bee toxicity | - | 0.7369 | 73.69% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 | 97.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.51% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.89% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.12% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.60% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.32% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.98% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.86% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.63% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.54% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.73% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.22% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.80% | 85.31% |
| CHEMBL204 | P00734 | Thrombin | 83.17% | 96.01% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.92% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.30% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.81% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 15429542 |
| LOTUS | LTS0182276 |
| wikiData | Q105289366 |