Asperterreusine B
| Internal ID | 9d6583dd-ae08-4e17-87dd-c0bcb975ff1d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | (2R,3S)-3-hydroxy-5,7-dimethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O6/c1-5-9(13)6-4-7(16-2)8(12(14)15)11(17-3)10(6)18-5/h4-5,9,13H,1-3H3,(H,14,15)/t5-,9-/m1/s1 |
| InChI Key | UIPFPFNDMUGZKY-MLUIRONXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H14O6 |
| Molecular Weight | 254.24 g/mol |
| Exact Mass | 254.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9776 | 97.76% |
| Caco-2 | - | 0.5206 | 52.06% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7061 | 70.61% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.8790 | 87.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9181 | 91.81% |
| P-glycoprotein inhibitior | - | 0.8956 | 89.56% |
| P-glycoprotein substrate | - | 0.9300 | 93.00% |
| CYP3A4 substrate | - | 0.5545 | 55.45% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8386 | 83.86% |
| CYP3A4 inhibition | - | 0.8432 | 84.32% |
| CYP2C9 inhibition | - | 0.8885 | 88.85% |
| CYP2C19 inhibition | - | 0.6721 | 67.21% |
| CYP2D6 inhibition | - | 0.9046 | 90.46% |
| CYP1A2 inhibition | + | 0.6927 | 69.27% |
| CYP2C8 inhibition | - | 0.7603 | 76.03% |
| CYP inhibitory promiscuity | - | 0.5902 | 59.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4588 | 45.88% |
| Eye corrosion | - | 0.9297 | 92.97% |
| Eye irritation | + | 0.7055 | 70.55% |
| Skin irritation | - | 0.7062 | 70.62% |
| Skin corrosion | - | 0.9734 | 97.34% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7656 | 76.56% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8477 | 84.77% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7039 | 70.39% |
| Acute Oral Toxicity (c) | II | 0.5887 | 58.87% |
| Estrogen receptor binding | - | 0.6286 | 62.86% |
| Androgen receptor binding | - | 0.6441 | 64.41% |
| Thyroid receptor binding | + | 0.5484 | 54.84% |
| Glucocorticoid receptor binding | - | 0.6300 | 63.00% |
| Aromatase binding | - | 0.7973 | 79.73% |
| PPAR gamma | + | 0.5194 | 51.94% |
| Honey bee toxicity | - | 0.8912 | 89.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8803 | 88.03% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.72% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.79% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.36% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.73% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.66% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.29% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.52% | 98.75% |
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 | 139591038 |
| LOTUS | LTS0017163 |
| wikiData | Q105273525 |