Myxotrichin C
| Internal ID | 1454d2aa-f83d-45de-bfd6-0acd48d0daa8 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7,8-dihydroxy-3-methyl-1H-pyrano[4,3-b]chromen-10-one |
| SMILES (Canonical) | CC1=CC2=C(CO1)C(=O)C3=CC(=C(C=C3O2)O)O |
| SMILES (Isomeric) | CC1=CC2=C(CO1)C(=O)C3=CC(=C(C=C3O2)O)O |
| InChI | InChI=1S/C13H10O5/c1-6-2-11-8(5-17-6)13(16)7-3-9(14)10(15)4-12(7)18-11/h2-4,14-15H,5H2,1H3 |
| InChI Key | MMMHCJBWWHOBSS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H10O5 |
| Molecular Weight | 246.21 g/mol |
| Exact Mass | 246.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | + | 0.5890 | 58.90% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7332 | 73.32% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.9606 | 96.06% |
| OATP1B3 inhibitior | + | 0.9879 | 98.79% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8701 | 87.01% |
| P-glycoprotein inhibitior | - | 0.9117 | 91.17% |
| P-glycoprotein substrate | - | 0.8182 | 81.82% |
| CYP3A4 substrate | - | 0.5400 | 54.00% |
| CYP2C9 substrate | - | 0.8226 | 82.26% |
| CYP2D6 substrate | - | 0.8544 | 85.44% |
| CYP3A4 inhibition | - | 0.7874 | 78.74% |
| CYP2C9 inhibition | - | 0.5565 | 55.65% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8291 | 82.91% |
| CYP1A2 inhibition | + | 0.8890 | 88.90% |
| CYP2C8 inhibition | - | 0.8721 | 87.21% |
| CYP inhibitory promiscuity | + | 0.5718 | 57.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6872 | 68.72% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | + | 0.8995 | 89.95% |
| Skin irritation | - | 0.6099 | 60.99% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8689 | 86.89% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5823 | 58.23% |
| skin sensitisation | - | 0.6992 | 69.92% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8203 | 82.03% |
| Acute Oral Toxicity (c) | III | 0.5381 | 53.81% |
| Estrogen receptor binding | + | 0.8131 | 81.31% |
| Androgen receptor binding | + | 0.7288 | 72.88% |
| Thyroid receptor binding | - | 0.7314 | 73.14% |
| Glucocorticoid receptor binding | + | 0.8789 | 87.89% |
| Aromatase binding | + | 0.8115 | 81.15% |
| PPAR gamma | - | 0.5071 | 50.71% |
| Honey bee toxicity | - | 0.8383 | 83.83% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9791 | 97.91% |
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 | 99.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.38% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.41% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.31% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.24% | 90.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.90% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.85% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.06% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.81% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.43% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.20% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.73% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.59% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.29% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.09% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.17% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588029 |
| LOTUS | LTS0001148 |
| wikiData | Q104171839 |