17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
| Internal ID | 1024ed1e-7fd4-4189-9fa3-488f28ecf080 |
| 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-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H46O3/c1-16(2)24(29)9-6-17(3)20-7-8-21-19-15-25(30)23-14-18(28)10-12-27(23,5)22(19)11-13-26(20,21)4/h8,16-20,22-25,28-30H,6-7,9-15H2,1-5H3 |
| InChI Key | SAXMHLJORFYZHZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O3 |
| Molecular Weight | 418.70 g/mol |
| Exact Mass | 418.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/6b4b4200-8219-11ee-9a43-a3296bbb417e.jpg "2D Structure of 17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5541 | 55.41% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6701 | 67.01% |
| OATP2B1 inhibitior | - | 0.7256 | 72.56% |
| OATP1B1 inhibitior | + | 0.8670 | 86.70% |
| OATP1B3 inhibitior | + | 0.9762 | 97.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4880 | 48.80% |
| P-glycoprotein inhibitior | - | 0.6403 | 64.03% |
| P-glycoprotein substrate | + | 0.5660 | 56.60% |
| CYP3A4 substrate | + | 0.6806 | 68.06% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8138 | 81.38% |
| CYP2C9 inhibition | - | 0.9233 | 92.33% |
| CYP2C19 inhibition | - | 0.8846 | 88.46% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.9402 | 94.02% |
| CYP2C8 inhibition | - | 0.6799 | 67.99% |
| CYP inhibitory promiscuity | - | 0.5789 | 57.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6202 | 62.02% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9761 | 97.61% |
| Skin irritation | + | 0.5670 | 56.70% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.8022 | 80.22% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4604 | 46.04% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5324 | 53.24% |
| skin sensitisation | - | 0.5491 | 54.91% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8086 | 80.86% |
| Acute Oral Toxicity (c) | III | 0.5506 | 55.06% |
| Estrogen receptor binding | + | 0.7525 | 75.25% |
| Androgen receptor binding | + | 0.7303 | 73.03% |
| Thyroid receptor binding | + | 0.6297 | 62.97% |
| Glucocorticoid receptor binding | + | 0.8021 | 80.21% |
| Aromatase binding | + | 0.6026 | 60.26% |
| PPAR gamma | + | 0.5191 | 51.91% |
| Honey bee toxicity | - | 0.8289 | 82.89% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 98.06% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.78% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.87% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.25% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.50% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.26% | 90.17% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.53% | 95.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.95% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.82% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.04% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.46% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.80% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.38% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.47% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.64% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.57% | 93.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.44% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.11% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73833820 |
| LOTUS | LTS0146675 |
| wikiData | Q105249200 |