(20r,22e,24r,25s)-3-O-(2,3,4-tri-O-methyl-beta-xylopyranosyl)-24-methyl-5alpha-cholest-22-ene-3beta,4beta,6beta,8beta,15alpha,26-hexol
| Internal ID | 34f11511-5b59-4125-9f97-f54cfd99d8e5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (3S,4R,5S,6R,8S,9R,10S,13R,14S,15S,17R)-17-[(E,2R,5R,6S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H62O10/c1-19(21(3)17-37)9-10-20(2)22-15-23(38)32-34(22,4)14-12-27-35(5)13-11-25(29(40)28(35)24(39)16-36(27,32)41)46-33-31(44-8)30(43-7)26(42-6)18-45-33/h9-10,19-33,37-41H,11-18H2,1-8H3/b10-9+/t19-,20-,21-,22-,23+,24-,25+,26-,27-,28+,29+,30+,31-,32-,33+,34-,35-,36+/m1/s1 |
| InChI Key | XCYCRCOUYTYMIM-RBISXYCQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C36H62O10 |
| Molecular Weight | 654.90 g/mol |
| Exact Mass | 654.43429817 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7193 | 71.93% |
| Caco-2 | - | 0.8516 | 85.16% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.5591 | 55.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8303 | 83.03% |
| OATP1B3 inhibitior | + | 0.9102 | 91.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6992 | 69.92% |
| P-glycoprotein inhibitior | + | 0.6991 | 69.91% |
| P-glycoprotein substrate | + | 0.6403 | 64.03% |
| CYP3A4 substrate | + | 0.7271 | 72.71% |
| CYP2C9 substrate | - | 0.8007 | 80.07% |
| CYP2D6 substrate | - | 0.8405 | 84.05% |
| CYP3A4 inhibition | - | 0.9077 | 90.77% |
| CYP2C9 inhibition | - | 0.8982 | 89.82% |
| CYP2C19 inhibition | - | 0.8519 | 85.19% |
| CYP2D6 inhibition | - | 0.9559 | 95.59% |
| CYP1A2 inhibition | - | 0.8896 | 88.96% |
| CYP2C8 inhibition | + | 0.5844 | 58.44% |
| CYP inhibitory promiscuity | - | 0.9136 | 91.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7100 | 71.00% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9290 | 92.90% |
| Skin irritation | - | 0.6504 | 65.04% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7054 | 70.54% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6196 | 61.96% |
| skin sensitisation | - | 0.9334 | 93.34% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8915 | 89.15% |
| Acute Oral Toxicity (c) | I | 0.6053 | 60.53% |
| Estrogen receptor binding | + | 0.7116 | 71.16% |
| Androgen receptor binding | + | 0.6856 | 68.56% |
| Thyroid receptor binding | - | 0.5424 | 54.24% |
| Glucocorticoid receptor binding | + | 0.6524 | 65.24% |
| Aromatase binding | + | 0.6423 | 64.23% |
| PPAR gamma | + | 0.6524 | 65.24% |
| Honey bee toxicity | - | 0.6145 | 61.45% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7475 | 74.75% |
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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 99.37% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.20% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.03% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.37% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.54% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.32% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.27% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.76% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.12% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.04% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.07% | 97.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.73% | 92.86% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.52% | 92.98% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.09% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.49% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.23% | 96.77% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 85.71% | 88.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.54% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.39% | 97.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.06% | 97.28% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.95% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.11% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.38% | 98.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.51% | 98.10% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.77% | 96.21% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.56% | 95.36% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.29% | 94.75% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.62% | 91.96% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.09% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21593817 |
| LOTUS | LTS0120324 |
| wikiData | Q105325540 |