2-[2-(17-Acetamido-5,16-dihydroxy-3,7-dimethylheptadecan-4-yl)oxy-2-oxoethyl]butanedioic acid
| Internal ID | c429d7d8-5a35-4a92-a543-6f4db70d918f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 2-[2-(17-acetamido-5,16-dihydroxy-3,7-dimethylheptadecan-4-yl)oxy-2-oxoethyl]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H49NO9/c1-5-19(3)26(37-25(34)16-21(27(35)36)15-24(32)33)23(31)14-18(2)12-10-8-6-7-9-11-13-22(30)17-28-20(4)29/h18-19,21-23,26,30-31H,5-17H2,1-4H3,(H,28,29)(H,32,33)(H,35,36) |
| InChI Key | QTIJREXVLUELSX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H49NO9 |
| Molecular Weight | 531.70 g/mol |
| Exact Mass | 531.34073214 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 22 |
| 2-[2-(17-acetamido-5,16-dihydroxy-3,7-dimethylheptadecan-4-yl)oxy-2-oxoethyl]butanedioic acid |
| BHA59038 |
![2D Structure of 2-[2-(17-Acetamido-5,16-dihydroxy-3,7-dimethylheptadecan-4-yl)oxy-2-oxoethyl]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cid-10346949.jpg "2D Structure of 2-[2-(17-Acetamido-5,16-dihydroxy-3,7-dimethylheptadecan-4-yl)oxy-2-oxoethyl]butanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6546 | 65.46% |
| Caco-2 | - | 0.8115 | 81.15% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8528 | 85.28% |
| OATP2B1 inhibitior | - | 0.5478 | 54.78% |
| OATP1B1 inhibitior | + | 0.8581 | 85.81% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6725 | 67.25% |
| P-glycoprotein inhibitior | + | 0.5947 | 59.47% |
| P-glycoprotein substrate | + | 0.5144 | 51.44% |
| CYP3A4 substrate | + | 0.6010 | 60.10% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.6447 | 64.47% |
| CYP2C9 inhibition | - | 0.8302 | 83.02% |
| CYP2C19 inhibition | - | 0.8183 | 81.83% |
| CYP2D6 inhibition | - | 0.9016 | 90.16% |
| CYP1A2 inhibition | - | 0.8855 | 88.55% |
| CYP2C8 inhibition | - | 0.7185 | 71.85% |
| CYP inhibitory promiscuity | - | 0.9011 | 90.11% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7046 | 70.46% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9030 | 90.30% |
| Skin irritation | - | 0.8913 | 89.13% |
| Skin corrosion | - | 0.9864 | 98.64% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4154 | 41.54% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6532 | 65.32% |
| skin sensitisation | - | 0.9119 | 91.19% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6050 | 60.50% |
| Acute Oral Toxicity (c) | III | 0.6093 | 60.93% |
| Estrogen receptor binding | + | 0.6371 | 63.71% |
| Androgen receptor binding | + | 0.5775 | 57.75% |
| Thyroid receptor binding | - | 0.5641 | 56.41% |
| Glucocorticoid receptor binding | + | 0.5680 | 56.80% |
| Aromatase binding | + | 0.5440 | 54.40% |
| PPAR gamma | - | 0.5601 | 56.01% |
| Honey bee toxicity | - | 0.8736 | 87.36% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7105 | 71.05% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.75% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.07% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.56% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.05% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.15% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.94% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.14% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.84% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.33% | 97.06% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.42% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.56% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.52% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.49% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.35% | 94.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.74% | 90.20% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.81% | 97.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.51% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.74% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.74% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10346949 |
| LOTUS | LTS0024515 |
| wikiData | Q104196178 |