(-)-12-Acetoxy-1-deoxysydonic acid
| Internal ID | 5451c7ea-856b-405b-b3cc-7c8c5ab1b1e7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-[(2R,6S)-7-acetyloxy-2-hydroxy-6-methylheptan-2-yl]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O5/c1-12(11-22-13(2)18)5-4-10-17(3,21)15-8-6-14(7-9-15)16(19)20/h6-9,12,21H,4-5,10-11H2,1-3H3,(H,19,20)/t12-,17+/m0/s1 |
| InChI Key | PJJCJBILGRTDCO-YVEFUNNKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| 4-[(2R,6S)-7-acetyloxy-2-hydroxy-6-methylheptan-2-yl]benzoic acid |
| 4-((2R,6S)-7-(Acetyloxy)-2-hydroxy-6-methylheptan-2-yl)benzoate |
| 4-((2R,6S)-7-acetyloxy-2-hydroxy-6-methylheptan-2-yl)benzoic acid |
| 4-[(2R,6S)-7-(Acetyloxy)-2-hydroxy-6-methylheptan-2-yl]benzoate |
| RefChem:67635 |
| (-)-12-Acetoxy-1-deoxysydonate |
| CHEBI:207221 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9717 | 97.17% |
| Caco-2 | + | 0.6552 | 65.52% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9332 | 93.32% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9217 | 92.17% |
| OATP1B3 inhibitior | + | 0.9191 | 91.91% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8864 | 88.64% |
| BSEP inhibitior | - | 0.7172 | 71.72% |
| P-glycoprotein inhibitior | - | 0.7965 | 79.65% |
| P-glycoprotein substrate | - | 0.6504 | 65.04% |
| CYP3A4 substrate | - | 0.5470 | 54.70% |
| CYP2C9 substrate | - | 0.5764 | 57.64% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | - | 0.6477 | 64.77% |
| CYP2C9 inhibition | - | 0.7399 | 73.99% |
| CYP2C19 inhibition | - | 0.9109 | 91.09% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.8302 | 83.02% |
| CYP2C8 inhibition | - | 0.6876 | 68.76% |
| CYP inhibitory promiscuity | - | 0.9102 | 91.02% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6730 | 67.30% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.8803 | 88.03% |
| Skin irritation | - | 0.8774 | 87.74% |
| Skin corrosion | - | 0.9932 | 99.32% |
| Ames mutagenesis | - | 0.7237 | 72.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6998 | 69.98% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6599 | 65.99% |
| skin sensitisation | - | 0.7711 | 77.11% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5765 | 57.65% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6011 | 60.11% |
| Acute Oral Toxicity (c) | III | 0.6227 | 62.27% |
| Estrogen receptor binding | - | 0.5095 | 50.95% |
| Androgen receptor binding | - | 0.5239 | 52.39% |
| Thyroid receptor binding | + | 0.7087 | 70.87% |
| Glucocorticoid receptor binding | - | 0.5879 | 58.79% |
| Aromatase binding | - | 0.6155 | 61.55% |
| PPAR gamma | - | 0.6152 | 61.52% |
| Honey bee toxicity | - | 0.9726 | 97.26% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 | 96.23% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.87% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.11% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.69% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.06% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.96% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.79% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.74% | 89.34% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.60% | 94.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.27% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.36% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.03% | 96.00% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 81.51% | 93.00% |
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 | 139586850 |
| LOTUS | LTS0074109 |
| wikiData | Q77515989 |