(Z)-7-deoxy-7,8-didehydro-12-hydroxysydonic acid
| Internal ID | 8c3a6fcf-e15a-460f-aa7c-e44c7ec7a28f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-hydroxy-4-[(Z)-7-hydroxy-6-methylhept-2-en-2-yl]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O4/c1-10(9-16)4-3-5-11(2)13-7-6-12(15(18)19)8-14(13)17/h5-8,10,16-17H,3-4,9H2,1-2H3,(H,18,19)/b11-5- |
| InChI Key | OBFGWJDPNCOFSV-WZUFQYTHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.8666 | 86.66% |
| Blood Brain Barrier | - | 0.5984 | 59.84% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9122 | 91.22% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9300 | 93.00% |
| OATP1B3 inhibitior | + | 0.9222 | 92.22% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6852 | 68.52% |
| BSEP inhibitior | - | 0.7559 | 75.59% |
| P-glycoprotein inhibitior | - | 0.9578 | 95.78% |
| P-glycoprotein substrate | - | 0.7827 | 78.27% |
| CYP3A4 substrate | - | 0.6340 | 63.40% |
| CYP2C9 substrate | - | 0.5940 | 59.40% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | + | 0.5083 | 50.83% |
| CYP2C9 inhibition | - | 0.5330 | 53.30% |
| CYP2C19 inhibition | + | 0.5195 | 51.95% |
| CYP2D6 inhibition | - | 0.6090 | 60.90% |
| CYP1A2 inhibition | + | 0.8191 | 81.91% |
| CYP2C8 inhibition | - | 0.8353 | 83.53% |
| CYP inhibitory promiscuity | - | 0.5366 | 53.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7650 | 76.50% |
| Carcinogenicity (trinary) | Non-required | 0.7171 | 71.71% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.4859 | 48.59% |
| Skin irritation | - | 0.7253 | 72.53% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.8323 | 83.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5779 | 57.79% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6696 | 66.96% |
| skin sensitisation | + | 0.4763 | 47.63% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5889 | 58.89% |
| Acute Oral Toxicity (c) | III | 0.6537 | 65.37% |
| Estrogen receptor binding | + | 0.6137 | 61.37% |
| Androgen receptor binding | - | 0.6460 | 64.60% |
| Thyroid receptor binding | - | 0.5164 | 51.64% |
| Glucocorticoid receptor binding | + | 0.6012 | 60.12% |
| Aromatase binding | + | 0.5957 | 59.57% |
| PPAR gamma | + | 0.7848 | 78.48% |
| Honey bee toxicity | - | 0.9755 | 97.55% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.06% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.85% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.88% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 88.35% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.17% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.76% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.59% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.47% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.86% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.60% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.56% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.50% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.80% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684348 |
| LOTUS | LTS0143637 |
| wikiData | Q105188980 |