4-(7,12-Dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
| Internal ID | 66b77c95-ef1b-4de3-a083-06bb2353c17b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 4-(7,12-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-10,13,16-20,22,26-27H,4-7,11-12H2,1-3H3,(H,28,29) |
| InChI Key | QKYFOPPSEWXMGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-(7,12-Dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c8e9de50-8680-11ee-ad2c-773a1aefe29e.jpg "2D Structure of 4-(7,12-Dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.6847 | 68.47% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8550 | 85.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7842 | 78.42% |
| OATP1B3 inhibitior | + | 0.8258 | 82.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5803 | 58.03% |
| BSEP inhibitior | + | 0.7902 | 79.02% |
| P-glycoprotein inhibitior | - | 0.4836 | 48.36% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7076 | 70.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9092 | 90.92% |
| CYP3A4 inhibition | - | 0.8041 | 80.41% |
| CYP2C9 inhibition | - | 0.9554 | 95.54% |
| CYP2C19 inhibition | - | 0.9652 | 96.52% |
| CYP2D6 inhibition | - | 0.9598 | 95.98% |
| CYP1A2 inhibition | - | 0.9494 | 94.94% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9152 | 91.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6742 | 67.42% |
| Eye corrosion | - | 0.9963 | 99.63% |
| Eye irritation | - | 0.9801 | 98.01% |
| Skin irritation | + | 0.7790 | 77.90% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.6716 | 67.16% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5081 | 50.81% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5621 | 56.21% |
| skin sensitisation | - | 0.7598 | 75.98% |
| Respiratory toxicity | + | 0.9444 | 94.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8564 | 85.64% |
| Acute Oral Toxicity (c) | III | 0.6383 | 63.83% |
| Estrogen receptor binding | + | 0.8034 | 80.34% |
| Androgen receptor binding | + | 0.7904 | 79.04% |
| Thyroid receptor binding | + | 0.6332 | 63.32% |
| Glucocorticoid receptor binding | + | 0.8639 | 86.39% |
| Aromatase binding | + | 0.6632 | 66.32% |
| PPAR gamma | - | 0.5092 | 50.92% |
| Honey bee toxicity | - | 0.8388 | 83.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 98.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.74% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.67% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.50% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.13% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.73% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.84% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.86% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.99% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.96% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.16% | 90.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.06% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.31% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.67% | 94.62% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.12% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.92% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.62% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.42% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.77% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.67% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.45% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.75% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78382331 |
| LOTUS | LTS0038810 |
| wikiData | Q104195926 |