17-(2-Hydroxy-4,5,6-trimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
| Internal ID | 6bfa6985-bc4d-483d-897b-4aa45c350cf5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 17-(2-hydroxy-4,5,6-trimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50O4/c1-17(2)19(4)18(3)15-28(7,32)24-9-8-22-21-14-25(31)29(33)16-20(30)10-13-27(29,6)23(21)11-12-26(22,24)5/h9,17-23,25,30-33H,8,10-16H2,1-7H3 |
| InChI Key | FSVRNTKWAJDYID-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O4 |
| Molecular Weight | 462.70 g/mol |
| Exact Mass | 462.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(2-Hydroxy-4,5,6-trimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e8e03c20-85fa-11ee-aaf3-0b4092b3c8ee.jpg "2D Structure of 17-(2-Hydroxy-4,5,6-trimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | - | 0.5760 | 57.60% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5615 | 56.15% |
| OATP2B1 inhibitior | - | 0.7208 | 72.08% |
| OATP1B1 inhibitior | + | 0.8712 | 87.12% |
| OATP1B3 inhibitior | + | 0.9112 | 91.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4776 | 47.76% |
| P-glycoprotein inhibitior | - | 0.6997 | 69.97% |
| P-glycoprotein substrate | + | 0.5904 | 59.04% |
| CYP3A4 substrate | + | 0.6758 | 67.58% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.8643 | 86.43% |
| CYP2C9 inhibition | - | 0.8341 | 83.41% |
| CYP2C19 inhibition | - | 0.7529 | 75.29% |
| CYP2D6 inhibition | - | 0.9488 | 94.88% |
| CYP1A2 inhibition | - | 0.8931 | 89.31% |
| CYP2C8 inhibition | + | 0.5840 | 58.40% |
| CYP inhibitory promiscuity | - | 0.8480 | 84.80% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6815 | 68.15% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9587 | 95.87% |
| Skin irritation | + | 0.5703 | 57.03% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4000 | 40.00% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7237 | 72.37% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8633 | 86.33% |
| Acute Oral Toxicity (c) | I | 0.7150 | 71.50% |
| Estrogen receptor binding | + | 0.7879 | 78.79% |
| Androgen receptor binding | + | 0.7876 | 78.76% |
| Thyroid receptor binding | + | 0.6153 | 61.53% |
| Glucocorticoid receptor binding | + | 0.7645 | 76.45% |
| Aromatase binding | + | 0.6824 | 68.24% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7273 | 72.73% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.56% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.73% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.72% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.90% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.68% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.38% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.96% | 85.31% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.55% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.66% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.52% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.08% | 89.05% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 86.06% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.97% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.79% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.04% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.09% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.37% | 97.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.36% | 89.62% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.97% | 95.88% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.32% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.43% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.39% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.06% | 96.43% |
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 | 73802475 |
| LOTUS | LTS0006726 |
| wikiData | Q105000896 |