3-Oxochol-4-ene-24-oic acid
| Internal ID | cf227335-3f31-42cf-a97f-621cc67d654b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h14-15,18-21H,4-13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1 |
| InChI Key | WCFIGQHNBJXROP-IHMUCKAYSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C24H36O3 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 3-oxochol-4-ene-24-oic acid |
| 4-cholenic acid-3-one |
| (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid |
| 1452-29-5 |
| 3-oxo-4-cholenoic acid |
| SCHEMBL1655219 |
| CHEBI:176827 |
| (R)-4-((8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid |
| LMST04010233 |
| "(R)-4-((8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid" |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6367 | 63.67% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8313 | 83.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8268 | 82.68% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8449 | 84.49% |
| P-glycoprotein inhibitior | + | 0.7590 | 75.90% |
| P-glycoprotein substrate | - | 0.7946 | 79.46% |
| CYP3A4 substrate | + | 0.7561 | 75.61% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.9114 | 91.14% |
| CYP3A4 inhibition | - | 0.8371 | 83.71% |
| CYP2C9 inhibition | - | 0.9450 | 94.50% |
| CYP2C19 inhibition | - | 0.9337 | 93.37% |
| CYP2D6 inhibition | - | 0.9672 | 96.72% |
| CYP1A2 inhibition | - | 0.9772 | 97.72% |
| CYP2C8 inhibition | - | 0.9117 | 91.17% |
| CYP inhibitory promiscuity | - | 0.9341 | 93.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5771 | 57.71% |
| Eye corrosion | - | 0.9960 | 99.60% |
| Eye irritation | - | 0.9817 | 98.17% |
| Skin irritation | + | 0.7009 | 70.09% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5691 | 56.91% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5919 | 59.19% |
| skin sensitisation | - | 0.6497 | 64.97% |
| Respiratory toxicity | + | 0.9778 | 97.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9562 | 95.62% |
| Acute Oral Toxicity (c) | III | 0.6298 | 62.98% |
| Estrogen receptor binding | + | 0.8139 | 81.39% |
| Androgen receptor binding | + | 0.8831 | 88.31% |
| Thyroid receptor binding | + | 0.6766 | 67.66% |
| Glucocorticoid receptor binding | + | 0.9266 | 92.66% |
| Aromatase binding | + | 0.7491 | 74.91% |
| PPAR gamma | + | 0.6031 | 60.31% |
| Honey bee toxicity | - | 0.8495 | 84.95% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 98.52% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.40% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.13% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.08% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.60% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.00% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.34% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.08% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.17% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.26% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.54% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.73% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.87% | 93.04% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.61% | 94.78% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.09% | 82.69% |
| CHEMBL1940 | Q13936 | Voltage-gated L-type calcium channel alpha-1C subunit | 82.12% | 86.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.37% | 93.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.03% | 98.10% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.86% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.45% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5283990 |
| LOTUS | LTS0150007 |
| wikiData | Q76294606 |