4-(10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-hydroxypentanoic acid
| Internal ID | e2b71030-74d9-4cfd-aead-3368b678226a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 4-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-hydroxypentanoic acid |
| SMILES (Canonical) | CC(CC(C(=O)O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
| SMILES (Isomeric) | CC(CC(C(=O)O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
| InChI | InChI=1S/C24H36O4/c1-14(12-21(26)22(27)28)18-6-7-19-17-5-4-15-13-16(25)8-10-23(15,2)20(17)9-11-24(18,19)3/h13-14,17-21,26H,4-12H2,1-3H3,(H,27,28) |
| InChI Key | NGHKGDRRNJXTRN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O4 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-(10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-hydroxypentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5ed6b720-8809-11ee-ac6b-f98dca2581cb.jpg "2D Structure of 4-(10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-hydroxypentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | - | 0.5168 | 51.68% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8401 | 84.01% |
| OATP2B1 inhibitior | - | 0.8700 | 87.00% |
| OATP1B1 inhibitior | + | 0.8685 | 86.85% |
| OATP1B3 inhibitior | + | 0.8980 | 89.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7553 | 75.53% |
| BSEP inhibitior | + | 0.6581 | 65.81% |
| P-glycoprotein inhibitior | - | 0.4518 | 45.18% |
| P-glycoprotein substrate | - | 0.7478 | 74.78% |
| CYP3A4 substrate | + | 0.7393 | 73.93% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8978 | 89.78% |
| CYP3A4 inhibition | - | 0.8054 | 80.54% |
| CYP2C9 inhibition | - | 0.9304 | 93.04% |
| CYP2C19 inhibition | - | 0.9373 | 93.73% |
| CYP2D6 inhibition | - | 0.9586 | 95.86% |
| CYP1A2 inhibition | - | 0.9582 | 95.82% |
| CYP2C8 inhibition | - | 0.8845 | 88.45% |
| CYP inhibitory promiscuity | - | 0.9695 | 96.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6732 | 67.32% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9886 | 98.86% |
| Skin irritation | + | 0.6999 | 69.99% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6248 | 62.48% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6169 | 61.69% |
| skin sensitisation | - | 0.7830 | 78.30% |
| Respiratory toxicity | + | 0.9444 | 94.44% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9374 | 93.74% |
| Acute Oral Toxicity (c) | IV | 0.5851 | 58.51% |
| Estrogen receptor binding | + | 0.7632 | 76.32% |
| Androgen receptor binding | + | 0.8934 | 89.34% |
| Thyroid receptor binding | + | 0.6505 | 65.05% |
| Glucocorticoid receptor binding | + | 0.9239 | 92.39% |
| Aromatase binding | + | 0.7468 | 74.68% |
| PPAR gamma | - | 0.4880 | 48.80% |
| Honey bee toxicity | - | 0.8421 | 84.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 98.40% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.21% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.20% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.91% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.30% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.81% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.57% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.15% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.53% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.34% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.94% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.90% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.98% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.58% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.47% | 97.09% |
| CHEMBL1940 | Q13936 | Voltage-gated L-type calcium channel alpha-1C subunit | 81.79% | 86.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.61% | 93.18% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.16% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 80.08% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.00% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163038039 |
| LOTUS | LTS0059659 |
| wikiData | Q105178932 |