(Z)-3-hydroxy-5-methoxy-2,6-dimethyl-7-(2-methylthiazol-4-yl)hept-6-enoic acid
| Internal ID | 11a0c885-a894-4b30-b896-e0f04c95a1ce |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | (E)-3-hydroxy-5-methoxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid |
| SMILES (Canonical) | CC1=NC(=CS1)C=C(C)C(CC(C(C)C(=O)O)O)OC |
| SMILES (Isomeric) | CC1=NC(=CS1)/C=C(\C)/C(CC(C(C)C(=O)O)O)OC |
| InChI | InChI=1S/C14H21NO4S/c1-8(5-11-7-20-10(3)15-11)13(19-4)6-12(16)9(2)14(17)18/h5,7,9,12-13,16H,6H2,1-4H3,(H,17,18)/b8-5+ |
| InChI Key | QKYGZBTYBVYKRC-VMPITWQZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H21NO4S |
| Molecular Weight | 299.39 g/mol |
| Exact Mass | 299.11912932 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| (E)-3-hydroxy-5-methoxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid |
| RefChem:70580 |
| (6E)-3-Hydroxy-5-methoxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoate |
| (Z)-3-Hydroxy-5-methoxy-2,6-dimethyl-7-(2-methylthiazol-4-yl)hept-6-enoate |
| CHEBI:211605 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9032 | 90.32% |
| Caco-2 | + | 0.5153 | 51.53% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.4430 | 44.30% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9104 | 91.04% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8208 | 82.08% |
| P-glycoprotein inhibitior | - | 0.9320 | 93.20% |
| P-glycoprotein substrate | - | 0.8013 | 80.13% |
| CYP3A4 substrate | - | 0.5258 | 52.58% |
| CYP2C9 substrate | - | 0.6176 | 61.76% |
| CYP2D6 substrate | - | 0.8893 | 88.93% |
| CYP3A4 inhibition | - | 0.8904 | 89.04% |
| CYP2C9 inhibition | - | 0.6005 | 60.05% |
| CYP2C19 inhibition | - | 0.5697 | 56.97% |
| CYP2D6 inhibition | - | 0.8552 | 85.52% |
| CYP1A2 inhibition | - | 0.5750 | 57.50% |
| CYP2C8 inhibition | - | 0.7899 | 78.99% |
| CYP inhibitory promiscuity | + | 0.5692 | 56.92% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5514 | 55.14% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.8922 | 89.22% |
| Skin irritation | - | 0.7625 | 76.25% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5703 | 57.03% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6195 | 61.95% |
| skin sensitisation | - | 0.8180 | 81.80% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7057 | 70.57% |
| Acute Oral Toxicity (c) | III | 0.5337 | 53.37% |
| Estrogen receptor binding | - | 0.7506 | 75.06% |
| Androgen receptor binding | - | 0.7554 | 75.54% |
| Thyroid receptor binding | - | 0.7052 | 70.52% |
| Glucocorticoid receptor binding | - | 0.6550 | 65.50% |
| Aromatase binding | - | 0.7216 | 72.16% |
| PPAR gamma | - | 0.5062 | 50.62% |
| Honey bee toxicity | - | 0.8881 | 88.81% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.4266 | 42.66% |
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 | 95.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.67% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.94% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.91% | 95.50% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.53% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.70% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.45% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.13% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.21% | 90.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.69% | 92.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.31% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.64% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.31% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.11% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587088 |
| LOTUS | LTS0086431 |
| wikiData | Q77521243 |