2-[2-[17-Amino-6-(3,4-dicarboxybutanoyloxy)-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
| Internal ID | 5e6c44b7-10f2-4d8c-a15d-6de0e386a61c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | 2-[2-[17-amino-6-(3,4-dicarboxybutanoyloxy)-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl]oxy-2-oxoethyl]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H53NO14/c1-4-5-9-19(3)29(46-28(40)15-21(31(43)44)13-26(37)38)24(45-27(39)14-20(30(41)42)12-25(35)36)11-18(2)8-6-7-10-22(33)16-23(34)17-32/h18-24,29,33-34H,4-17,32H2,1-3H3,(H,35,36)(H,37,38)(H,41,42)(H,43,44) |
| InChI Key | BBSYIJVSRSOZJB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H53NO14 |
| Molecular Weight | 663.70 g/mol |
| Exact Mass | 663.34660536 g/mol |
| Topological Polar Surface Area (TPSA) | 268.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
![2D Structure of 2-[2-[17-Amino-6-(3,4-dicarboxybutanoyloxy)-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl]oxy-2-oxoethyl]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/68ab44b0-86e8-11ee-a4f3-cddce1b711ed.jpg "2D Structure of 2-[2-[17-Amino-6-(3,4-dicarboxybutanoyloxy)-14,16-dihydroxy-5,9-dimethylheptadecan-7-yl]oxy-2-oxoethyl]butanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5163 | 51.63% |
| Caco-2 | - | 0.8561 | 85.61% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6017 | 60.17% |
| OATP2B1 inhibitior | - | 0.5671 | 56.71% |
| OATP1B1 inhibitior | + | 0.8632 | 86.32% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6290 | 62.90% |
| P-glycoprotein inhibitior | + | 0.6652 | 66.52% |
| P-glycoprotein substrate | - | 0.6680 | 66.80% |
| CYP3A4 substrate | + | 0.5999 | 59.99% |
| CYP2C9 substrate | - | 0.5982 | 59.82% |
| CYP2D6 substrate | - | 0.7891 | 78.91% |
| CYP3A4 inhibition | - | 0.6088 | 60.88% |
| CYP2C9 inhibition | - | 0.8314 | 83.14% |
| CYP2C19 inhibition | - | 0.8106 | 81.06% |
| CYP2D6 inhibition | - | 0.8247 | 82.47% |
| CYP1A2 inhibition | - | 0.6930 | 69.30% |
| CYP2C8 inhibition | - | 0.6558 | 65.58% |
| CYP inhibitory promiscuity | - | 0.9537 | 95.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6762 | 67.62% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.9059 | 90.59% |
| Skin irritation | - | 0.8722 | 87.22% |
| Skin corrosion | - | 0.9652 | 96.52% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6955 | 69.55% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8683 | 86.83% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6511 | 65.11% |
| Estrogen receptor binding | + | 0.8161 | 81.61% |
| Androgen receptor binding | + | 0.6972 | 69.72% |
| Thyroid receptor binding | - | 0.5332 | 53.32% |
| Glucocorticoid receptor binding | + | 0.6921 | 69.21% |
| Aromatase binding | + | 0.5696 | 56.96% |
| PPAR gamma | + | 0.5587 | 55.87% |
| Honey bee toxicity | - | 0.8928 | 89.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.3938 | 39.38% |
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 | 98.31% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.14% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.82% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.35% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.59% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.02% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.63% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.20% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.19% | 96.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.06% | 93.31% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.13% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.64% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.67% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.46% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.21% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.51% | 98.03% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.06% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.41% | 96.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.35% | 97.06% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.20% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.94% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.03% | 94.45% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.75% | 82.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.68% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.87% | 92.86% |
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 | 163107371 |
| LOTUS | LTS0260985 |
| wikiData | Q104923035 |