3,4,5-Trihydroxy-6-[(6-hydroxy-3-methyl-2-oxo-4,7-diphenyl-1,3-benzothiazol-5-yl)oxy]oxane-2-carboxylic acid
| Internal ID | 7a186dc2-c0c2-4570-8a97-3d3cee9c09d8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 3,4,5-trihydroxy-6-[(6-hydroxy-3-methyl-2-oxo-4,7-diphenyl-1,3-benzothiazol-5-yl)oxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H23NO9S/c1-27-16-14(12-8-4-2-5-9-12)21(35-25-20(31)18(29)19(30)22(36-25)24(32)33)17(28)15(23(16)37-26(27)34)13-10-6-3-7-11-13/h2-11,18-20,22,25,28-31H,1H3,(H,32,33) |
| InChI Key | IHUHIFKVCBIAMM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H23NO9S |
| Molecular Weight | 525.50 g/mol |
| Exact Mass | 525.10935248 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3,4,5-Trihydroxy-6-[(6-hydroxy-3-methyl-2-oxo-4,7-diphenyl-1,3-benzothiazol-5-yl)oxy]oxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/50622d20-848b-11ee-9056-69e7458bfdb5.jpg "2D Structure of 3,4,5-Trihydroxy-6-[(6-hydroxy-3-methyl-2-oxo-4,7-diphenyl-1,3-benzothiazol-5-yl)oxy]oxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5505 | 55.05% |
| Caco-2 | - | 0.8849 | 88.49% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4339 | 43.39% |
| OATP2B1 inhibitior | + | 0.5885 | 58.85% |
| OATP1B1 inhibitior | + | 0.8849 | 88.49% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7838 | 78.38% |
| P-glycoprotein inhibitior | - | 0.6320 | 63.20% |
| P-glycoprotein substrate | - | 0.9075 | 90.75% |
| CYP3A4 substrate | + | 0.6134 | 61.34% |
| CYP2C9 substrate | - | 0.6024 | 60.24% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.8685 | 86.85% |
| CYP2C9 inhibition | - | 0.6866 | 68.66% |
| CYP2C19 inhibition | + | 0.6163 | 61.63% |
| CYP2D6 inhibition | - | 0.8212 | 82.12% |
| CYP1A2 inhibition | - | 0.5107 | 51.07% |
| CYP2C8 inhibition | + | 0.6563 | 65.63% |
| CYP inhibitory promiscuity | - | 0.7339 | 73.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4461 | 44.61% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9306 | 93.06% |
| Skin irritation | - | 0.7951 | 79.51% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4235 | 42.35% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5111 | 51.11% |
| skin sensitisation | - | 0.8628 | 86.28% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8090 | 80.90% |
| Acute Oral Toxicity (c) | III | 0.5971 | 59.71% |
| Estrogen receptor binding | + | 0.6685 | 66.85% |
| Androgen receptor binding | + | 0.6249 | 62.49% |
| Thyroid receptor binding | - | 0.4899 | 48.99% |
| Glucocorticoid receptor binding | + | 0.6630 | 66.30% |
| Aromatase binding | - | 0.5940 | 59.40% |
| PPAR gamma | + | 0.5792 | 57.92% |
| Honey bee toxicity | - | 0.8896 | 88.96% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9242 | 92.42% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.62% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.47% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.23% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.05% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.74% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.42% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.27% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.06% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.74% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.81% | 95.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.09% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.58% | 99.15% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 82.76% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.58% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.40% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.13% | 87.67% |
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 | 162859627 |
| LOTUS | LTS0165579 |
| wikiData | Q82234434 |