17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
| Internal ID | ab201aa6-e49e-4b8a-b722-02538a6f214a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H48O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-25,28-31H,6-14H2,1-5H3 |
| InChI Key | GAVMUEBNINHFDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H48O4 |
| Molecular Weight | 436.70 g/mol |
| Exact Mass | 436.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol](https://plantaedb.com/storage/docs/compounds/2023/11/21a2b470-8641-11ee-afcc-b9cbfc93b562.jpg "2D Structure of 17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | - | 0.6927 | 69.27% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6397 | 63.97% |
| OATP2B1 inhibitior | - | 0.5838 | 58.38% |
| OATP1B1 inhibitior | + | 0.8548 | 85.48% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6928 | 69.28% |
| P-glycoprotein inhibitior | - | 0.6450 | 64.50% |
| P-glycoprotein substrate | + | 0.5373 | 53.73% |
| CYP3A4 substrate | + | 0.6962 | 69.62% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.8404 | 84.04% |
| CYP2C9 inhibition | - | 0.9251 | 92.51% |
| CYP2C19 inhibition | - | 0.9388 | 93.88% |
| CYP2D6 inhibition | - | 0.9738 | 97.38% |
| CYP1A2 inhibition | - | 0.8702 | 87.02% |
| CYP2C8 inhibition | - | 0.7914 | 79.14% |
| CYP inhibitory promiscuity | - | 0.8737 | 87.37% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7512 | 75.12% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9159 | 91.59% |
| Skin irritation | + | 0.5956 | 59.56% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.7622 | 76.22% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5352 | 53.52% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5784 | 57.84% |
| skin sensitisation | - | 0.6572 | 65.72% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7649 | 76.49% |
| Acute Oral Toxicity (c) | III | 0.7265 | 72.65% |
| Estrogen receptor binding | + | 0.6927 | 69.27% |
| Androgen receptor binding | + | 0.6536 | 65.36% |
| Thyroid receptor binding | + | 0.6206 | 62.06% |
| Glucocorticoid receptor binding | + | 0.7219 | 72.19% |
| Aromatase binding | + | 0.6506 | 65.06% |
| PPAR gamma | + | 0.5462 | 54.62% |
| Honey bee toxicity | - | 0.7058 | 70.58% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9743 | 97.43% |
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 | 98.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.70% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.58% | 95.58% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.33% | 98.10% |
| CHEMBL238 | Q01959 | Dopamine transporter | 92.80% | 95.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.35% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.96% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.75% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.33% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.37% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.03% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.90% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.97% | 85.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.77% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.02% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.06% | 89.05% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.03% | 98.05% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.12% | 95.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.08% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.84% | 97.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.34% | 92.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.96% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.66% | 96.61% |
| CHEMBL268 | P43235 | Cathepsin K | 80.27% | 96.85% |
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 | 71438189 |
| LOTUS | LTS0048686 |
| wikiData | Q105005667 |