Altenusinoide B
| Internal ID | ae7cc342-f0f9-467f-b5f5-931ec2fa2835 |
| 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-7-methyl-1,3-benzothiazol-6-yl)-4-methoxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H13NO5S/c1-7-9(5-12(19)14-15(7)23-6-17-14)10-3-8(22-2)4-11(18)13(10)16(20)21/h3-6,18-19H,1-2H3,(H,20,21) |
| InChI Key | DVFJBSZJKLTBAR-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 |
| 2-hydroxy-6-(4-hydroxy-7-methyl-1,3-benzothiazol-6-yl)-4-methoxybenzoic acid |
| RefChem:111487 |
| 2-Hydroxy-6-(4-hydroxy-7-methyl-1,3-benzothiazol-6-yl)-4-methoxybenzoate |
| CHEBI:216093 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | + | 0.5147 | 51.47% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6477 | 64.77% |
| OATP2B1 inhibitior | - | 0.7019 | 70.19% |
| OATP1B1 inhibitior | + | 0.9167 | 91.67% |
| OATP1B3 inhibitior | + | 0.8700 | 87.00% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6269 | 62.69% |
| P-glycoprotein inhibitior | - | 0.8203 | 82.03% |
| P-glycoprotein substrate | - | 0.8827 | 88.27% |
| CYP3A4 substrate | + | 0.5243 | 52.43% |
| 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 | + | 0.5975 | 59.75% |
| CYP inhibitory promiscuity | + | 0.8669 | 86.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5519 | 55.19% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | + | 0.5263 | 52.63% |
| Skin irritation | - | 0.8306 | 83.06% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.6098 | 60.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5602 | 56.02% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| 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 | + | 0.5273 | 52.73% |
| Acute Oral Toxicity (c) | III | 0.5360 | 53.60% |
| Estrogen receptor binding | + | 0.8379 | 83.79% |
| Androgen receptor binding | + | 0.5696 | 56.96% |
| Thyroid receptor binding | - | 0.4889 | 48.89% |
| Glucocorticoid receptor binding | + | 0.8078 | 80.78% |
| Aromatase binding | + | 0.6959 | 69.59% |
| PPAR gamma | + | 0.5425 | 54.25% |
| Honey bee toxicity | - | 0.9257 | 92.57% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| 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 | 98.04% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.54% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.71% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.70% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.66% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.26% | 95.50% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 89.69% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.94% | 97.36% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.35% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.20% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.95% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.57% | 96.95% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.87% | 97.53% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.75% | 94.42% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.16% | 97.21% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.55% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.63% | 94.08% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.59% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.29% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.27% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.25% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.84% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.78% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684090 |
| LOTUS | LTS0061405 |
| wikiData | Q104989973 |