Altenusinoide A
| Internal ID | 5911a0a5-8731-4c07-b730-6b465e06505b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | 2-hydroxy-6-(4-hydroxy-6-methyl-1,3-benzothiazol-7-yl)-4-methoxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H13NO5S/c1-7-3-11(19)14-15(23-6-17-14)12(7)9-4-8(22-2)5-10(18)13(9)16(20)21/h3-6,18-19H,1-2H3,(H,20,21) |
| InChI Key | OBZPFFVEZUWXOQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H13NO5S |
| Molecular Weight | 331.30 g/mol |
| Exact Mass | 331.05144369 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | - | 0.5302 | 53.02% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6477 | 64.77% |
| OATP2B1 inhibitior | - | 0.7048 | 70.48% |
| OATP1B1 inhibitior | + | 0.9246 | 92.46% |
| OATP1B3 inhibitior | + | 0.8700 | 87.00% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6225 | 62.25% |
| P-glycoprotein inhibitior | - | 0.8296 | 82.96% |
| P-glycoprotein substrate | - | 0.8936 | 89.36% |
| CYP3A4 substrate | + | 0.5257 | 52.57% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.9032 | 90.32% |
| CYP3A4 inhibition | - | 0.5247 | 52.47% |
| CYP2C9 inhibition | + | 0.7090 | 70.90% |
| CYP2C19 inhibition | + | 0.8549 | 85.49% |
| CYP2D6 inhibition | - | 0.7876 | 78.76% |
| CYP1A2 inhibition | + | 0.7943 | 79.43% |
| CYP2C8 inhibition | + | 0.7020 | 70.20% |
| CYP inhibitory promiscuity | + | 0.8669 | 86.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5519 | 55.19% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | + | 0.5803 | 58.03% |
| Skin irritation | - | 0.8306 | 83.06% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.5344 | 53.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6160 | 61.60% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.8781 | 87.81% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6351 | 63.51% |
| Acute Oral Toxicity (c) | III | 0.5360 | 53.60% |
| Estrogen receptor binding | + | 0.8061 | 80.61% |
| Androgen receptor binding | + | 0.5473 | 54.73% |
| Thyroid receptor binding | - | 0.5264 | 52.64% |
| Glucocorticoid receptor binding | + | 0.9341 | 93.41% |
| Aromatase binding | + | 0.6820 | 68.20% |
| PPAR gamma | + | 0.7501 | 75.01% |
| Honey bee toxicity | - | 0.9361 | 93.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9211 | 92.11% |
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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 98.61% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.73% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.31% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.70% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.34% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.82% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.72% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.63% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.62% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.82% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.46% | 96.09% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 88.96% | 95.71% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.15% | 97.53% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.68% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.01% | 98.75% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.93% | 97.36% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.48% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.97% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.39% | 86.33% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 84.19% | 93.24% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 83.82% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.24% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.04% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.77% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.43% | 91.07% |
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 | 146684089 |
| LOTUS | LTS0140581 |
| wikiData | Q105189231 |