Tricholomenyn D
| Internal ID | 57811063-0b93-43dc-bee1-bf2c50ea7854 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H38O12/c1-19(9-7-11-21(3)35(42)43)13-15-25-17-27(45-23(5)37)31(41)33(29(25)39)48-36(44)22(4)12-8-10-20(2)14-16-26-18-28(46-24(6)38)32-34(47-32)30(26)40/h11-12,17-18,27-28,30-34,40-41H,1-2,7-10H2,3-6H3,(H,42,43)/b21-11+,22-12+/t27-,28-,30+,31+,32+,33+,34-/m1/s1 |
| InChI Key | GAZUVLCZDHVQGW-LVVFCLEYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H38O12 |
| Molecular Weight | 662.70 g/mol |
| Exact Mass | 662.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| (E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid |
| (E)-8-((3R,4S,5R)-3-acetyloxy-5-((E)-8-((1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo(4.1.0)hept-3-en-3-yl)-2-methyl-6-methylideneoct-2-en-7-ynoyl)oxy-4-hydroxy-6-oxocyclohexen-1-yl)-2-methyl-6-methylideneoct-2-en-7-ynoic acid |
| RefChem:191218 |
| CHEBI:201789 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8300 | 83.00% |
| Caco-2 | - | 0.8637 | 86.37% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6424 | 64.24% |
| OATP2B1 inhibitior | + | 0.5750 | 57.50% |
| OATP1B1 inhibitior | + | 0.8224 | 82.24% |
| OATP1B3 inhibitior | + | 0.9204 | 92.04% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7343 | 73.43% |
| P-glycoprotein inhibitior | + | 0.7778 | 77.78% |
| P-glycoprotein substrate | - | 0.6014 | 60.14% |
| CYP3A4 substrate | + | 0.6608 | 66.08% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8829 | 88.29% |
| CYP3A4 inhibition | - | 0.5417 | 54.17% |
| CYP2C9 inhibition | - | 0.7204 | 72.04% |
| CYP2C19 inhibition | - | 0.6350 | 63.50% |
| CYP2D6 inhibition | - | 0.8632 | 86.32% |
| CYP1A2 inhibition | - | 0.7335 | 73.35% |
| CYP2C8 inhibition | + | 0.5910 | 59.10% |
| CYP inhibitory promiscuity | - | 0.7086 | 70.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Non-required | 0.5912 | 59.12% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.9101 | 91.01% |
| Skin irritation | - | 0.6302 | 63.02% |
| Skin corrosion | - | 0.9148 | 91.48% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6756 | 67.56% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5347 | 53.47% |
| skin sensitisation | - | 0.7394 | 73.94% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6203 | 62.03% |
| Acute Oral Toxicity (c) | III | 0.4840 | 48.40% |
| Estrogen receptor binding | + | 0.8003 | 80.03% |
| Androgen receptor binding | + | 0.6501 | 65.01% |
| Thyroid receptor binding | + | 0.5632 | 56.32% |
| Glucocorticoid receptor binding | + | 0.7520 | 75.20% |
| Aromatase binding | + | 0.6757 | 67.57% |
| PPAR gamma | + | 0.6924 | 69.24% |
| Honey bee toxicity | - | 0.7113 | 71.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.55% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.29% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.57% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.35% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.34% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.16% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.38% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.16% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.06% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.04% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 102002496 |
| LOTUS | LTS0038873 |
| wikiData | Q77310879 |