4-(10,13-Dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
| Internal ID | 389f09e4-5c56-4cd9-beb8-59e6d92099de |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O3/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/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27) |
| InChI Key | CREVIXFSUWYGRJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O3 |
| Molecular Weight | 370.50 g/mol |
| Exact Mass | 370.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| PD164952 |
![2D Structure of 4-(10,13-Dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/54ec2e60-85bc-11ee-bc88-dfa3f7132db1.jpg "2D Structure of 4-(10,13-Dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5937 | 59.37% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8313 | 83.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4026 | 40.26% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8587 | 85.87% |
| P-glycoprotein inhibitior | + | 0.6933 | 69.33% |
| P-glycoprotein substrate | - | 0.7301 | 73.01% |
| CYP3A4 substrate | + | 0.7208 | 72.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9133 | 91.33% |
| 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 | - | 0.8116 | 81.16% |
| 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 | - | 0.9886 | 98.86% |
| Skin irritation | + | 0.7009 | 70.09% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | - | 0.7654 | 76.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5419 | 54.19% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5595 | 55.95% |
| skin sensitisation | - | 0.6497 | 64.97% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9499 | 94.99% |
| Acute Oral Toxicity (c) | III | 0.6298 | 62.98% |
| Estrogen receptor binding | + | 0.8723 | 87.23% |
| Androgen receptor binding | + | 0.8695 | 86.95% |
| Thyroid receptor binding | + | 0.7072 | 70.72% |
| Glucocorticoid receptor binding | + | 0.9034 | 90.34% |
| Aromatase binding | + | 0.7111 | 71.11% |
| PPAR gamma | + | 0.5543 | 55.43% |
| Honey bee toxicity | - | 0.8581 | 85.81% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.00% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.89% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.59% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.45% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.85% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.72% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.20% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.91% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.64% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.53% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.23% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.52% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.96% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.67% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.43% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.28% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3497813 |
| LOTUS | LTS0143956 |
| wikiData | Q104968514 |