2-[2-[18-Amino-7-(3,4-dicarboxybutanoyloxy)-10,15,17-trihydroxy-5,8-dimethylnonadecan-6-yl]oxy-2-oxoethyl]butanedioic acid
| Internal ID | 16aa101d-62d3-4b3a-87cd-f79d6199c2fa |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | 2-[2-[18-amino-7-(3,4-dicarboxybutanoyloxy)-10,15,17-trihydroxy-5,8-dimethylnonadecan-6-yl]oxy-2-oxoethyl]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H57NO15/c1-5-6-9-18(2)30(48-28(42)15-21(32(44)45)13-26(38)39)31(49-29(43)16-22(33(46)47)14-27(40)41)19(3)12-23(35)10-7-8-11-24(36)17-25(37)20(4)34/h18-25,30-31,35-37H,5-17,34H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47) |
| InChI Key | YXBNQTGKGCNTPV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H57NO15 |
| Molecular Weight | 707.80 g/mol |
| Exact Mass | 707.37282011 g/mol |
| Topological Polar Surface Area (TPSA) | 289.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 28 |
| There are no found synonyms. |
![2D Structure of 2-[2-[18-Amino-7-(3,4-dicarboxybutanoyloxy)-10,15,17-trihydroxy-5,8-dimethylnonadecan-6-yl]oxy-2-oxoethyl]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/76a29c20-83fb-11ee-8159-0329739fdb0a.jpg "2D Structure of 2-[2-[18-Amino-7-(3,4-dicarboxybutanoyloxy)-10,15,17-trihydroxy-5,8-dimethylnonadecan-6-yl]oxy-2-oxoethyl]butanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6536 | 65.36% |
| Caco-2 | - | 0.8598 | 85.98% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5542 | 55.42% |
| OATP2B1 inhibitior | - | 0.5679 | 56.79% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5759 | 57.59% |
| P-glycoprotein inhibitior | + | 0.6909 | 69.09% |
| P-glycoprotein substrate | - | 0.7841 | 78.41% |
| CYP3A4 substrate | + | 0.5636 | 56.36% |
| CYP2C9 substrate | - | 0.5982 | 59.82% |
| CYP2D6 substrate | - | 0.7891 | 78.91% |
| CYP3A4 inhibition | - | 0.6368 | 63.68% |
| CYP2C9 inhibition | - | 0.8342 | 83.42% |
| CYP2C19 inhibition | - | 0.7989 | 79.89% |
| CYP2D6 inhibition | - | 0.8325 | 83.25% |
| CYP1A2 inhibition | - | 0.5945 | 59.45% |
| CYP2C8 inhibition | - | 0.7755 | 77.55% |
| CYP inhibitory promiscuity | - | 0.9392 | 93.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6442 | 64.42% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | - | 0.8659 | 86.59% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6418 | 64.18% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8963 | 89.63% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7566 | 75.66% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6504 | 65.04% |
| Acute Oral Toxicity (c) | III | 0.6849 | 68.49% |
| Estrogen receptor binding | + | 0.8077 | 80.77% |
| Androgen receptor binding | + | 0.6901 | 69.01% |
| Thyroid receptor binding | - | 0.5508 | 55.08% |
| Glucocorticoid receptor binding | + | 0.6693 | 66.93% |
| Aromatase binding | + | 0.6037 | 60.37% |
| PPAR gamma | + | 0.5777 | 57.77% |
| Honey bee toxicity | - | 0.9045 | 90.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7697 | 76.97% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.98% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 96.59% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.33% | 90.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.93% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.20% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.94% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.95% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.64% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.59% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.02% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.90% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.71% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.10% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.78% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.92% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.46% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.63% | 97.06% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.82% | 95.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.12% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.87% | 94.08% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.67% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.61% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75970817 |
| LOTUS | LTS0214954 |
| wikiData | Q104202164 |