Topsentisterol D3
| Internal ID | 3e59eb92-2185-42d2-aeef-b18b15828560 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h7-8,16-19,21-23,29H,9-15H2,1-6H3/b8-7+/t18-,19-,21+,22-,23+,27+,28-/m1/s1 |
| InChI Key | UOHNARRKDSHFLD-DJPFXDJCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H42O2 |
| Molecular Weight | 410.60 g/mol |
| Exact Mass | 410.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.65 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL521940 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6816 | 68.16% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7451 | 74.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7375 | 73.75% |
| OATP1B3 inhibitior | + | 0.9705 | 97.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9245 | 92.45% |
| P-glycoprotein inhibitior | + | 0.6730 | 67.30% |
| P-glycoprotein substrate | - | 0.6390 | 63.90% |
| CYP3A4 substrate | + | 0.6462 | 64.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.8766 | 87.66% |
| CYP2C9 inhibition | - | 0.9303 | 93.03% |
| CYP2C19 inhibition | - | 0.8897 | 88.97% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.9356 | 93.56% |
| CYP2C8 inhibition | - | 0.7494 | 74.94% |
| CYP inhibitory promiscuity | - | 0.8771 | 87.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4815 | 48.15% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9670 | 96.70% |
| Skin irritation | + | 0.6529 | 65.29% |
| Skin corrosion | - | 0.9713 | 97.13% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5383 | 53.83% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5314 | 53.14% |
| skin sensitisation | + | 0.6009 | 60.09% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6951 | 69.51% |
| Acute Oral Toxicity (c) | III | 0.4769 | 47.69% |
| Estrogen receptor binding | + | 0.8042 | 80.42% |
| Androgen receptor binding | + | 0.7714 | 77.14% |
| Thyroid receptor binding | + | 0.6861 | 68.61% |
| Glucocorticoid receptor binding | + | 0.7646 | 76.46% |
| Aromatase binding | - | 0.6002 | 60.02% |
| PPAR gamma | + | 0.6065 | 60.65% |
| Honey bee toxicity | - | 0.7450 | 74.50% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.05% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.03% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.46% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.80% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.59% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.39% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.94% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.57% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.67% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.64% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.64% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.44% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.33% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.69% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.02% | 90.17% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.58% | 97.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.70% | 93.03% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.80% | 95.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.78% | 91.07% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.66% | 97.33% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.09% | 93.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16099491 |
| LOTUS | LTS0010359 |
| wikiData | Q105276370 |