17-(5,6-dimethyl-3-oxoheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | a26c1f92-a59d-418f-8256-f30c7c6ecd77 |
| 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 | 17-(5,6-dimethyl-3-oxoheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15-19,21,24-25,31-33H,7-11,13-14H2,1-6H3 |
| InChI Key | JEWYMSVUMXEKNU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O5 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethyl-3-oxoheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/c3095320-869c-11ee-b753-e1b552d5f3d3.jpg "2D Structure of 17-(5,6-dimethyl-3-oxoheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.5238 | 52.38% |
| Blood Brain Barrier | + | 0.7638 | 76.38% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8611 | 86.11% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8540 | 85.40% |
| OATP1B3 inhibitior | + | 0.9145 | 91.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6532 | 65.32% |
| BSEP inhibitior | + | 0.6718 | 67.18% |
| P-glycoprotein inhibitior | - | 0.5381 | 53.81% |
| P-glycoprotein substrate | + | 0.5071 | 50.71% |
| CYP3A4 substrate | + | 0.6701 | 67.01% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.7765 | 77.65% |
| CYP2C9 inhibition | - | 0.8656 | 86.56% |
| CYP2C19 inhibition | - | 0.8481 | 84.81% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.9429 | 94.29% |
| CYP2C8 inhibition | - | 0.7652 | 76.52% |
| CYP inhibitory promiscuity | - | 0.9081 | 90.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7061 | 70.61% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9476 | 94.76% |
| Skin irritation | + | 0.6502 | 65.02% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5769 | 57.69% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5561 | 55.61% |
| skin sensitisation | - | 0.7266 | 72.66% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7258 | 72.58% |
| Acute Oral Toxicity (c) | III | 0.4956 | 49.56% |
| Estrogen receptor binding | + | 0.7961 | 79.61% |
| Androgen receptor binding | + | 0.7758 | 77.58% |
| Thyroid receptor binding | + | 0.6533 | 65.33% |
| Glucocorticoid receptor binding | + | 0.7763 | 77.63% |
| Aromatase binding | + | 0.6038 | 60.38% |
| PPAR gamma | - | 0.6107 | 61.07% |
| Honey bee toxicity | - | 0.8857 | 88.57% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.76% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.72% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.57% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.56% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.48% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.00% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.86% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.39% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.54% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.46% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.89% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.45% | 90.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.77% | 96.61% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.87% | 94.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.59% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.50% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.40% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.79% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.86% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163032291 |
| LOTUS | LTS0248873 |
| wikiData | Q105126483 |