(6E)-3,5-Dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)-6-heptenoic acid
| Internal ID | dd719fdd-e750-4526-ba3e-cb0c1016bf4d |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | (E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid |
| SMILES (Canonical) | CC1=NC(=CS1)C=C(C)C(CC(CC(=O)O)O)O |
| SMILES (Isomeric) | CC1=NC(=CS1)/C=C(\C)/C(CC(CC(=O)O)O)O |
| InChI | InChI=1S/C12H17NO4S/c1-7(3-9-6-18-8(2)13-9)11(15)4-10(14)5-12(16)17/h3,6,10-11,14-15H,4-5H2,1-2H3,(H,16,17)/b7-3+ |
| InChI Key | SUXRZNCKCABHKR-XVNBXDOJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H17NO4S |
| Molecular Weight | 271.33 g/mol |
| Exact Mass | 271.08782920 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| (6E)-3,5-Dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)-6-heptenoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9189 | 91.89% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.3468 | 34.68% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9039 | 90.39% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9190 | 91.90% |
| P-glycoprotein inhibitior | - | 0.9786 | 97.86% |
| P-glycoprotein substrate | - | 0.8504 | 85.04% |
| CYP3A4 substrate | - | 0.5558 | 55.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8910 | 89.10% |
| CYP3A4 inhibition | - | 0.8957 | 89.57% |
| CYP2C9 inhibition | - | 0.5641 | 56.41% |
| CYP2C19 inhibition | - | 0.5856 | 58.56% |
| CYP2D6 inhibition | - | 0.8646 | 86.46% |
| CYP1A2 inhibition | - | 0.6044 | 60.44% |
| CYP2C8 inhibition | - | 0.8895 | 88.95% |
| CYP inhibitory promiscuity | - | 0.5848 | 58.48% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5645 | 56.45% |
| Eye corrosion | - | 0.9765 | 97.65% |
| Eye irritation | - | 0.7405 | 74.05% |
| Skin irritation | - | 0.7159 | 71.59% |
| Skin corrosion | - | 0.9092 | 90.92% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6516 | 65.16% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.7409 | 74.09% |
| skin sensitisation | - | 0.8033 | 80.33% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7521 | 75.21% |
| Acute Oral Toxicity (c) | III | 0.5739 | 57.39% |
| Estrogen receptor binding | - | 0.8482 | 84.82% |
| Androgen receptor binding | - | 0.6770 | 67.70% |
| Thyroid receptor binding | - | 0.7444 | 74.44% |
| Glucocorticoid receptor binding | - | 0.5200 | 52.00% |
| Aromatase binding | - | 0.7818 | 78.18% |
| PPAR gamma | - | 0.6348 | 63.48% |
| Honey bee toxicity | - | 0.9355 | 93.55% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.6761 | 67.61% |
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 | 94.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.81% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.27% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.67% | 95.50% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 85.85% | 95.71% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.69% | 87.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.12% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.26% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.22% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11140218 |
| LOTUS | LTS0164258 |
| wikiData | Q77516203 |