Daedaleaside C
| Internal ID | 6835769f-121a-4027-8e1e-7aebfb71e597 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl] (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate |
| SMILES (Canonical) | CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)OC(=O)C)C(=O)OC5C(C(C(C(O5)COC(=O)C)O)O)O |
| SMILES (Isomeric) | CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)OC(=O)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O |
| InChI | InChI=1S/C41H60O11/c1-21(2)22(3)11-12-25(36(48)52-37-35(47)34(46)33(45)29(51-37)20-49-23(4)42)32-28(50-24(5)43)19-41(10)27-13-14-30-38(6,7)31(44)16-17-39(30,8)26(27)15-18-40(32,41)9/h13,15,21,25,28-30,32-35,37,45-47H,3,11-12,14,16-20H2,1-2,4-10H3/t25-,28-,29-,30+,32+,33-,34+,35-,37+,39-,40-,41+/m1/s1 |
| InChI Key | QDOSDEKSOUMQAH-KBMCNBBDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H60O11 |
| Molecular Weight | 728.90 g/mol |
| Exact Mass | 728.41356273 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| CHEMBL445991 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8737 | 87.37% |
| Caco-2 | - | 0.8441 | 84.41% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8716 | 87.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | - | 0.2457 | 24.57% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5558 | 55.58% |
| BSEP inhibitior | + | 0.8140 | 81.40% |
| P-glycoprotein inhibitior | + | 0.7882 | 78.82% |
| P-glycoprotein substrate | + | 0.5321 | 53.21% |
| CYP3A4 substrate | + | 0.7189 | 71.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8736 | 87.36% |
| CYP3A4 inhibition | - | 0.8355 | 83.55% |
| CYP2C9 inhibition | - | 0.7392 | 73.92% |
| CYP2C19 inhibition | - | 0.8596 | 85.96% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.7715 | 77.15% |
| CYP2C8 inhibition | + | 0.6792 | 67.92% |
| CYP inhibitory promiscuity | - | 0.8934 | 89.34% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7050 | 70.50% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | + | 0.5159 | 51.59% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7194 | 71.94% |
| skin sensitisation | - | 0.8930 | 89.30% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7362 | 73.62% |
| Acute Oral Toxicity (c) | III | 0.6341 | 63.41% |
| Estrogen receptor binding | + | 0.7707 | 77.07% |
| Androgen receptor binding | + | 0.7263 | 72.63% |
| Thyroid receptor binding | + | 0.5369 | 53.69% |
| Glucocorticoid receptor binding | + | 0.7814 | 78.14% |
| Aromatase binding | + | 0.6659 | 66.59% |
| PPAR gamma | + | 0.7259 | 72.59% |
| Honey bee toxicity | - | 0.6520 | 65.20% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.44% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.37% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.97% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.53% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.58% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.90% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.51% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.41% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.78% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.63% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.47% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.42% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.65% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.08% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.72% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.28% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.07% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.48% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.79% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.35% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11227931 |
| LOTUS | LTS0264648 |
| wikiData | Q105218908 |