Xestokerol C
| Internal ID | 3d1d8d83-2ffb-486c-98c4-53386676b4ab |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (5S,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-10,13-dimethyl-17-[5-(2-methylcyclopropyl)-3-oxohex-1-en-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O3/c1-16-12-22(16)17(2)13-26(31)18(3)23-8-9-24-21-7-6-19-14-20(30)10-11-28(19,4)25(21)15-27(32)29(23,24)5/h16-17,19,21-25,27,32H,3,6-15H2,1-2,4-5H3/t16?,17?,19-,21-,22?,23+,24-,25-,27+,28-,29+/m0/s1 |
| InChI Key | ZBIUJNBNGDFYLA-VBXQZNRSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O3 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.99 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEMBL458918 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | - | 0.5806 | 58.06% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6720 | 67.20% |
| OATP2B1 inhibitior | - | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.8849 | 88.49% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6558 | 65.58% |
| P-glycoprotein inhibitior | - | 0.4679 | 46.79% |
| P-glycoprotein substrate | + | 0.5529 | 55.29% |
| CYP3A4 substrate | + | 0.7095 | 70.95% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8270 | 82.70% |
| CYP3A4 inhibition | - | 0.6121 | 61.21% |
| CYP2C9 inhibition | - | 0.8410 | 84.10% |
| CYP2C19 inhibition | - | 0.8744 | 87.44% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.9053 | 90.53% |
| CYP2C8 inhibition | - | 0.6269 | 62.69% |
| CYP inhibitory promiscuity | - | 0.8129 | 81.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6103 | 61.03% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9262 | 92.62% |
| Skin irritation | + | 0.6525 | 65.25% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | - | 0.6809 | 68.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5256 | 52.56% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5158 | 51.58% |
| skin sensitisation | - | 0.6311 | 63.11% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7061 | 70.61% |
| Acute Oral Toxicity (c) | III | 0.6671 | 66.71% |
| Estrogen receptor binding | + | 0.6490 | 64.90% |
| Androgen receptor binding | + | 0.7610 | 76.10% |
| Thyroid receptor binding | + | 0.5368 | 53.68% |
| Glucocorticoid receptor binding | + | 0.8502 | 85.02% |
| Aromatase binding | + | 0.6644 | 66.44% |
| PPAR gamma | - | 0.5965 | 59.65% |
| Honey bee toxicity | - | 0.7594 | 75.94% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.07% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.69% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.91% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.70% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.32% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.75% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.70% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.55% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.12% | 90.17% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.08% | 85.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.62% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.54% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.73% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.29% | 96.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.68% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.61% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.33% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44584475 |
| LOTUS | LTS0237986 |
| wikiData | Q105370635 |