(7S,11S)-(+)-12-acetoxysydonic acid
| Internal ID | ec47f8d3-ccfa-4b56-85c4-9844bd2a8692 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-[(2S,6S)-7-acetyloxy-2-hydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O6/c1-11(10-23-12(2)18)5-4-8-17(3,22)14-7-6-13(16(20)21)9-15(14)19/h6-7,9,11,19,22H,4-5,8,10H2,1-3H3,(H,20,21)/t11-,17-/m0/s1 |
| InChI Key | XJSUDGJMDALOTG-GTNSWQLSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H24O6 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| CHEMBL1094451 |
| (7S,11S)-(+)-12-acetoxysydonic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9595 | 95.95% |
| Caco-2 | + | 0.6165 | 61.65% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.9196 | 91.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.8833 | 88.33% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8657 | 86.57% |
| BSEP inhibitior | - | 0.7624 | 76.24% |
| P-glycoprotein inhibitior | - | 0.8429 | 84.29% |
| P-glycoprotein substrate | - | 0.5970 | 59.70% |
| CYP3A4 substrate | - | 0.5254 | 52.54% |
| CYP2C9 substrate | - | 0.5799 | 57.99% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.6761 | 67.61% |
| CYP2C9 inhibition | - | 0.6250 | 62.50% |
| CYP2C19 inhibition | - | 0.8710 | 87.10% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | - | 0.5256 | 52.56% |
| CYP2C8 inhibition | - | 0.5714 | 57.14% |
| CYP inhibitory promiscuity | - | 0.9466 | 94.66% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6829 | 68.29% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.8586 | 85.86% |
| Skin irritation | - | 0.7481 | 74.81% |
| Skin corrosion | - | 0.9756 | 97.56% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7094 | 70.94% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6649 | 66.49% |
| skin sensitisation | - | 0.8043 | 80.43% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6612 | 66.12% |
| Acute Oral Toxicity (c) | III | 0.5480 | 54.80% |
| Estrogen receptor binding | + | 0.6302 | 63.02% |
| Androgen receptor binding | - | 0.5246 | 52.46% |
| Thyroid receptor binding | + | 0.6988 | 69.88% |
| Glucocorticoid receptor binding | - | 0.4709 | 47.09% |
| Aromatase binding | - | 0.6129 | 61.29% |
| PPAR gamma | - | 0.5398 | 53.98% |
| Honey bee toxicity | - | 0.9400 | 94.00% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 | 94.56% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.66% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.67% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.14% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.23% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.31% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.87% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.43% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 86.95% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.25% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.26% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.82% | 97.21% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.16% | 94.62% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.35% | 85.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46831973 |
| LOTUS | LTS0265643 |
| wikiData | Q77520122 |