Asperterreusine A
| Internal ID | bcd8addb-095b-4323-8b31-4bd95c859abc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | (3S)-3-hydroxy-5,7-dimethoxy-2,3-dihydro-1-benzofuran-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O6/c1-15-7-3-5-6(12)4-17-9(5)10(16-2)8(7)11(13)14/h3,6,12H,4H2,1-2H3,(H,13,14)/t6-/m1/s1 |
| InChI Key | OWIJLQLPOIFVQO-ZCFIWIBFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O6 |
| Molecular Weight | 240.21 g/mol |
| Exact Mass | 240.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| RefChem:115094 |
| (2R)-5,7-dimethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylic acid |
| (3S)-3-Hydroxy-5,7-dimethoxy-2,3-dihydro-1-benzofuran-6-carboxylate |
| (3S)-3-hydroxy-5,7-dimethoxy-2,3-dihydro-1-benzofuran-6-carboxylic acid |
| CHEBI:216155 |
| (3S)-3-hydroxy-5,7-dimethoxy-2,3-dihydro-1-benzouran-6-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.5447 | 54.47% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7331 | 73.31% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.9517 | 95.17% |
| OATP1B3 inhibitior | + | 0.9124 | 91.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9335 | 93.35% |
| P-glycoprotein inhibitior | - | 0.9167 | 91.67% |
| P-glycoprotein substrate | - | 0.8875 | 88.75% |
| CYP3A4 substrate | - | 0.5483 | 54.83% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8155 | 81.55% |
| CYP3A4 inhibition | - | 0.8669 | 86.69% |
| CYP2C9 inhibition | - | 0.7395 | 73.95% |
| CYP2C19 inhibition | - | 0.7921 | 79.21% |
| CYP2D6 inhibition | - | 0.8570 | 85.70% |
| CYP1A2 inhibition | - | 0.5410 | 54.10% |
| CYP2C8 inhibition | - | 0.7295 | 72.95% |
| CYP inhibitory promiscuity | - | 0.7825 | 78.25% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5870 | 58.70% |
| Eye corrosion | - | 0.9679 | 96.79% |
| Eye irritation | + | 0.7803 | 78.03% |
| Skin irritation | - | 0.7323 | 73.23% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.5237 | 52.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7705 | 77.05% |
| Micronuclear | + | 0.6714 | 67.14% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7018 | 70.18% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6424 | 64.24% |
| Acute Oral Toxicity (c) | III | 0.5588 | 55.88% |
| Estrogen receptor binding | - | 0.5171 | 51.71% |
| Androgen receptor binding | - | 0.7072 | 70.72% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.6226 | 62.26% |
| Aromatase binding | - | 0.8728 | 87.28% |
| PPAR gamma | - | 0.5553 | 55.53% |
| Honey bee toxicity | - | 0.8959 | 89.59% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.6542 | 65.42% |
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 | 94.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.24% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.04% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.83% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.65% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.60% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.65% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.45% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591037 |
| LOTUS | LTS0175685 |
| wikiData | Q105202029 |