4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxypentanoic acid
| Internal ID | 1e2fd044-2c47-4cb6-bda7-79581f4e7031 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxypentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H40O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-21,25-27H,4-12H2,1-3H3,(H,28,29) |
| InChI Key | SLDVWYDDPPFGHK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O5 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxypentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9bf53680-8275-11ee-b7f8-93f0abd82501.jpg "2D Structure of 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxypentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9698 | 96.98% |
| Caco-2 | - | 0.7813 | 78.13% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7887 | 78.87% |
| OATP2B1 inhibitior | - | 0.5973 | 59.73% |
| OATP1B1 inhibitior | + | 0.7283 | 72.83% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5689 | 56.89% |
| P-glycoprotein inhibitior | - | 0.4581 | 45.81% |
| P-glycoprotein substrate | - | 0.5743 | 57.43% |
| CYP3A4 substrate | + | 0.7419 | 74.19% |
| CYP2C9 substrate | - | 0.6762 | 67.62% |
| CYP2D6 substrate | - | 0.8422 | 84.22% |
| CYP3A4 inhibition | - | 0.8429 | 84.29% |
| CYP2C9 inhibition | - | 0.9379 | 93.79% |
| CYP2C19 inhibition | - | 0.9084 | 90.84% |
| CYP2D6 inhibition | - | 0.9744 | 97.44% |
| CYP1A2 inhibition | - | 0.8555 | 85.55% |
| CYP2C8 inhibition | - | 0.8367 | 83.67% |
| CYP inhibitory promiscuity | - | 0.9780 | 97.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7425 | 74.25% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9478 | 94.78% |
| Skin irritation | + | 0.7479 | 74.79% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6342 | 63.42% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5170 | 51.70% |
| skin sensitisation | - | 0.8235 | 82.35% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7097 | 70.97% |
| Acute Oral Toxicity (c) | III | 0.5869 | 58.69% |
| Estrogen receptor binding | - | 0.5606 | 56.06% |
| Androgen receptor binding | + | 0.7113 | 71.13% |
| Thyroid receptor binding | + | 0.6413 | 64.13% |
| Glucocorticoid receptor binding | + | 0.7967 | 79.67% |
| Aromatase binding | + | 0.6589 | 65.89% |
| PPAR gamma | + | 0.5510 | 55.10% |
| Honey bee toxicity | - | 0.8208 | 82.08% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.32% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.66% | 97.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.98% | 85.31% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.96% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.81% | 98.95% |
| CHEMBL268 | P43235 | Cathepsin K | 88.80% | 96.85% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.63% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.49% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.11% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.86% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.46% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.21% | 95.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.11% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.22% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.20% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.04% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.55% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.51% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.34% | 89.05% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.83% | 97.50% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.72% | 96.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.53% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14557909 |
| LOTUS | LTS0218149 |
| wikiData | Q105255227 |