(-)-(7R)-7-O-methylsydonic acid
| Internal ID | 42861885-593c-4d49-ab26-50cd0d55547a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-hydroxy-4-[(2R)-2-methoxy-6-methylheptan-2-yl]benzoic acid |
| SMILES (Canonical) | CC(C)CCCC(C)(C1=C(C=C(C=C1)C(=O)O)O)OC |
| SMILES (Isomeric) | CC(C)CCC[C@](C)(C1=C(C=C(C=C1)C(=O)O)O)OC |
| InChI | InChI=1S/C16H24O4/c1-11(2)6-5-9-16(3,20-4)13-8-7-12(15(18)19)10-14(13)17/h7-8,10-11,17H,5-6,9H2,1-4H3,(H,18,19)/t16-/m1/s1 |
| InChI Key | WVQKVHAEEDYXPI-MRXNPFEDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H24O4 |
| Molecular Weight | 280.36 g/mol |
| Exact Mass | 280.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | + | 0.7329 | 73.29% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.9080 | 90.80% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9278 | 92.78% |
| OATP1B3 inhibitior | + | 0.9147 | 91.47% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8388 | 83.88% |
| P-glycoprotein inhibitior | - | 0.9485 | 94.85% |
| P-glycoprotein substrate | - | 0.6286 | 62.86% |
| CYP3A4 substrate | - | 0.5668 | 56.68% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.8703 | 87.03% |
| CYP3A4 inhibition | - | 0.8083 | 80.83% |
| CYP2C9 inhibition | + | 0.5917 | 59.17% |
| CYP2C19 inhibition | - | 0.7019 | 70.19% |
| CYP2D6 inhibition | - | 0.8852 | 88.52% |
| CYP1A2 inhibition | + | 0.5390 | 53.90% |
| CYP2C8 inhibition | - | 0.6143 | 61.43% |
| CYP inhibitory promiscuity | - | 0.8579 | 85.79% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6981 | 69.81% |
| Carcinogenicity (trinary) | Non-required | 0.6410 | 64.10% |
| Eye corrosion | - | 0.9768 | 97.68% |
| Eye irritation | - | 0.6589 | 65.89% |
| Skin irritation | - | 0.6623 | 66.23% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6097 | 60.97% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6724 | 67.24% |
| skin sensitisation | - | 0.7371 | 73.71% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8412 | 84.12% |
| Acute Oral Toxicity (c) | III | 0.6301 | 63.01% |
| Estrogen receptor binding | + | 0.6526 | 65.26% |
| Androgen receptor binding | - | 0.5728 | 57.28% |
| Thyroid receptor binding | + | 0.6717 | 67.17% |
| Glucocorticoid receptor binding | + | 0.5577 | 55.77% |
| Aromatase binding | + | 0.5952 | 59.52% |
| PPAR gamma | + | 0.5872 | 58.72% |
| Honey bee toxicity | - | 0.9733 | 97.33% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9664 | 96.64% |
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 | 96.84% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.95% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.76% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.30% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.75% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 88.56% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.79% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.08% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.71% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.18% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.03% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.94% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.36% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.18% | 93.31% |
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 | 122206293 |
| LOTUS | LTS0045510 |
| wikiData | Q105313675 |