(+/-)-Tricholomalide A
| Internal ID | 253d320a-09a7-4b4b-af43-a1be6510e888 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1R,2S,6R,7R,11R,13S,14S)-6-hydroxy-7,13-dimethyl-5-methylidene-14-propan-2-yl-3,10-dioxatetracyclo[11.3.0.02,6.07,11]hexadecane-9,16-dione |
| SMILES (Canonical) | CC(C)C1CC(=O)C2C1(CC3C(CC(=O)O3)(C4(C2OCC4=C)O)C)C |
| SMILES (Isomeric) | CC(C)[C@@H]1CC(=O)[C@@H]2[C@]1(C[C@@H]3[C@@](CC(=O)O3)([C@]4([C@H]2OCC4=C)O)C)C |
| InChI | InChI=1S/C20H28O5/c1-10(2)12-6-13(21)16-17-20(23,11(3)9-24-17)19(5)8-15(22)25-14(19)7-18(12,16)4/h10,12,14,16-17,23H,3,6-9H2,1-2,4-5H3/t12-,14+,16-,17-,18-,19+,20-/m0/s1 |
| InChI Key | FNWXCFNQVRNNMR-QJOHEFBLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| DTXSID501047783 |
| DTXSID801047782 |
| 1179807-33-0 |
| 647851-57-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9785 | 97.85% |
| Caco-2 | + | 0.6225 | 62.25% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7398 | 73.98% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8692 | 86.92% |
| OATP1B3 inhibitior | + | 0.9018 | 90.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8364 | 83.64% |
| BSEP inhibitior | - | 0.9645 | 96.45% |
| P-glycoprotein inhibitior | - | 0.6614 | 66.14% |
| P-glycoprotein substrate | - | 0.6211 | 62.11% |
| CYP3A4 substrate | + | 0.6430 | 64.30% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.7470 | 74.70% |
| CYP2C9 inhibition | - | 0.7371 | 73.71% |
| CYP2C19 inhibition | - | 0.8290 | 82.90% |
| CYP2D6 inhibition | - | 0.9549 | 95.49% |
| CYP1A2 inhibition | - | 0.7440 | 74.40% |
| CYP2C8 inhibition | - | 0.8537 | 85.37% |
| CYP inhibitory promiscuity | - | 0.9633 | 96.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5401 | 54.01% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.8896 | 88.96% |
| Skin irritation | - | 0.5957 | 59.57% |
| Skin corrosion | - | 0.9249 | 92.49% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7371 | 73.71% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7913 | 79.13% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7281 | 72.81% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6030 | 60.30% |
| Acute Oral Toxicity (c) | III | 0.4327 | 43.27% |
| Estrogen receptor binding | + | 0.7642 | 76.42% |
| Androgen receptor binding | + | 0.6768 | 67.68% |
| Thyroid receptor binding | + | 0.5946 | 59.46% |
| Glucocorticoid receptor binding | + | 0.6762 | 67.62% |
| Aromatase binding | + | 0.6750 | 67.50% |
| PPAR gamma | + | 0.5205 | 52.05% |
| Honey bee toxicity | - | 0.7535 | 75.35% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.54% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.36% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.54% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.86% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.74% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.71% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.77% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.62% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.75% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.74% | 97.14% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.75% | 80.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.58% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.42% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.34% | 93.03% |
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 | 44240397 |
| LOTUS | LTS0213850 |
| wikiData | Q104998589 |