Phaeofuran A
| Internal ID | b91c3ac3-dfd6-4262-9de8-0ff2fedee9de |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | (1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H8O4/c9-5-3-1-11-2-4(3)6(10)8-7(5)12-8/h1-2,5-10H/t5-,6-,7-,8+/m1/s1 |
| InChI Key | MKXNJYOXVYLCPJ-XUTVFYLZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H8O4 |
| Molecular Weight | 168.15 g/mol |
| Exact Mass | 168.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 66.10 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | 0.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| Phaeofuran A |
| CHEMBL491337 |
| (1aR,2R,6R,6aS)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol |
| InChI=1/C8H8O4/c9-5-3-1-11-2-4(3)6(10)8-7(5)12-8/h1-2,5-10 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | - | 0.6814 | 68.14% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5774 | 57.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9231 | 92.31% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9685 | 96.85% |
| P-glycoprotein inhibitior | - | 0.9490 | 94.90% |
| P-glycoprotein substrate | - | 0.9875 | 98.75% |
| CYP3A4 substrate | - | 0.7337 | 73.37% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.6987 | 69.87% |
| CYP3A4 inhibition | - | 0.9200 | 92.00% |
| CYP2C9 inhibition | - | 0.7632 | 76.32% |
| CYP2C19 inhibition | - | 0.6153 | 61.53% |
| CYP2D6 inhibition | - | 0.8537 | 85.37% |
| CYP1A2 inhibition | + | 0.5716 | 57.16% |
| CYP2C8 inhibition | - | 0.9547 | 95.47% |
| CYP inhibitory promiscuity | - | 0.7148 | 71.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8626 | 86.26% |
| Carcinogenicity (trinary) | Non-required | 0.4892 | 48.92% |
| Eye corrosion | - | 0.9375 | 93.75% |
| Eye irritation | - | 0.5815 | 58.15% |
| Skin irritation | + | 0.5488 | 54.88% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8631 | 86.31% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5952 | 59.52% |
| skin sensitisation | - | 0.6284 | 62.84% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4524 | 45.24% |
| Acute Oral Toxicity (c) | III | 0.4295 | 42.95% |
| Estrogen receptor binding | - | 0.6490 | 64.90% |
| Androgen receptor binding | - | 0.7026 | 70.26% |
| Thyroid receptor binding | - | 0.5362 | 53.62% |
| Glucocorticoid receptor binding | - | 0.8052 | 80.52% |
| Aromatase binding | - | 0.8157 | 81.57% |
| PPAR gamma | - | 0.5520 | 55.20% |
| Honey bee toxicity | - | 0.8989 | 89.89% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.4694 | 46.94% |
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 | 88.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.17% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11593500 |
| LOTUS | LTS0016975 |
| wikiData | Q77381252 |