Trichodermamide A
| Internal ID | a13c4cc0-b5ff-4917-b5cf-263bbe5e48ab |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | (4aS,5R,8R,8aS)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20N2O9/c1-28-13-5-3-9-7-10(19(26)30-15(9)16(13)29-2)21-18(25)11-8-20(27)14(24)6-4-12(23)17(20)31-22-11/h3-7,12,14,17,23-24,27H,8H2,1-2H3,(H,21,25)/t12-,14-,17+,20+/m1/s1 |
| InChI Key | ZQOKLOPATOTAEE-OVCSSCHWSA-N |
| Popularity | 29 references in papers |
| Molecular Formula | C20H20N2O9 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.11688022 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.08 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| (4aS,5R,8R,8aS)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide |
| CHEMBL477717 |
| DTXSID40894001 |
| CHEBI:188558 |
| 508218-11-9 |
| Q63396565 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5465 | 54.65% |
| Caco-2 | - | 0.8307 | 83.07% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Nucleus | 0.4012 | 40.12% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9142 | 91.42% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4597 | 45.97% |
| P-glycoprotein inhibitior | - | 0.5742 | 57.42% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6649 | 66.49% |
| CYP2C9 substrate | - | 0.8056 | 80.56% |
| CYP2D6 substrate | - | 0.8299 | 82.99% |
| CYP3A4 inhibition | - | 0.7711 | 77.11% |
| CYP2C9 inhibition | - | 0.7546 | 75.46% |
| CYP2C19 inhibition | - | 0.7465 | 74.65% |
| CYP2D6 inhibition | - | 0.8974 | 89.74% |
| CYP1A2 inhibition | - | 0.6548 | 65.48% |
| CYP2C8 inhibition | + | 0.6074 | 60.74% |
| CYP inhibitory promiscuity | - | 0.7231 | 72.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5005 | 50.05% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9717 | 97.17% |
| Skin irritation | - | 0.7870 | 78.70% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5505 | 55.05% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8515 | 85.15% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6976 | 69.76% |
| Acute Oral Toxicity (c) | III | 0.5973 | 59.73% |
| Estrogen receptor binding | + | 0.7903 | 79.03% |
| Androgen receptor binding | + | 0.7312 | 73.12% |
| Thyroid receptor binding | - | 0.4934 | 49.34% |
| Glucocorticoid receptor binding | + | 0.6901 | 69.01% |
| Aromatase binding | + | 0.5803 | 58.03% |
| PPAR gamma | + | 0.6559 | 65.59% |
| Honey bee toxicity | - | 0.8227 | 82.27% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8247 | 82.47% |
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 | 95.71% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.16% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.64% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.42% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.28% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.48% | 99.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.96% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.40% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.57% | 85.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.13% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.77% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.00% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.96% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.87% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.74% | 96.90% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.58% | 92.62% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.97% | 94.42% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.85% | 91.49% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.45% | 97.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.91% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10982906 |
| LOTUS | LTS0001182 |
| wikiData | Q63396565 |