17-(5-Ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol
| Internal ID | 550676a4-6388-4f4e-8d87-ab56ce457e27 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2=C3C(CCC12C)C4(CCC(CC4(C(C3O)O)O)O)C)C(C)C |
| SMILES (Isomeric) | CCC(CCC(C)C1CCC2=C3C(CCC12C)C4(CCC(CC4(C(C3O)O)O)O)C)C(C)C |
| InChI | InChI=1S/C29H50O4/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28,33)26(32)25(24)31/h17-21,23,25-26,30-33H,7-16H2,1-6H3 |
| InChI Key | WAIIBUOXMTZGPV-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 | 5.50 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 17-(5-Ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/0f1c7a20-8665-11ee-90a2-29146b5204fe.jpg "2D Structure of 17-(5-Ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | - | 0.6205 | 62.05% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5442 | 54.42% |
| OATP2B1 inhibitior | - | 0.5774 | 57.74% |
| OATP1B1 inhibitior | + | 0.8246 | 82.46% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6113 | 61.13% |
| P-glycoprotein inhibitior | - | 0.6328 | 63.28% |
| P-glycoprotein substrate | + | 0.5345 | 53.45% |
| CYP3A4 substrate | + | 0.6442 | 64.42% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.7807 | 78.07% |
| CYP2C9 inhibition | - | 0.8340 | 83.40% |
| CYP2C19 inhibition | - | 0.7415 | 74.15% |
| CYP2D6 inhibition | - | 0.9268 | 92.68% |
| CYP1A2 inhibition | - | 0.9039 | 90.39% |
| CYP2C8 inhibition | - | 0.6783 | 67.83% |
| CYP inhibitory promiscuity | - | 0.7493 | 74.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6689 | 66.89% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9316 | 93.16% |
| Skin irritation | + | 0.5650 | 56.50% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4583 | 45.83% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6807 | 68.07% |
| skin sensitisation | - | 0.7652 | 76.52% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8587 | 85.87% |
| Acute Oral Toxicity (c) | I | 0.4525 | 45.25% |
| Estrogen receptor binding | + | 0.7665 | 76.65% |
| Androgen receptor binding | + | 0.7685 | 76.85% |
| Thyroid receptor binding | + | 0.5957 | 59.57% |
| Glucocorticoid receptor binding | + | 0.7275 | 72.75% |
| Aromatase binding | + | 0.6097 | 60.97% |
| PPAR gamma | - | 0.5611 | 56.11% |
| Honey bee toxicity | - | 0.8583 | 85.83% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 | 95.60% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.48% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.18% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.27% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.19% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.27% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.47% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.95% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.27% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.07% | 96.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.53% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.56% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.46% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.33% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.62% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.19% | 97.14% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.11% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73835988 |
| LOTUS | LTS0165898 |
| wikiData | Q105300231 |