(2S)-2-[2-[(5R,6R,7S,8S,10R,15R,17S,18S)-18-amino-7-[(3S)-3,4-dicarboxybutanoyl]oxy-10,15,17-trihydroxy-5,8-dimethylnonadecan-6-yl]oxy-2-oxoethyl]butanedioic acid
| Internal ID | 05b68e9a-3d71-4ebc-b44c-f43009ee95e9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | (2S)-2-[2-[(5R,6R,7S,8S,10R,15R,17S,18S)-18-amino-7-[(3S)-3,4-dicarboxybutanoyl]oxy-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)/t18-,19+,20+,21+,22+,23-,24-,25+,30-,31+/m1/s1 |
| InChI Key | YXBNQTGKGCNTPV-VCEHAEOKSA-N |
| Popularity | 3 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 |
| SCHEMBL29351684 |
![2D Structure of (2S)-2-[2-[(5R,6R,7S,8S,10R,15R,17S,18S)-18-amino-7-[(3S)-3,4-dicarboxybutanoyl]oxy-10,15,17-trihydroxy-5,8-dimethylnonadecan-6-yl]oxy-2-oxoethyl]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2a81b950-8645-11ee-a42f-5bc9d2ae8ff2.jpg "2D Structure of (2S)-2-[2-[(5R,6R,7S,8S,10R,15R,17S,18S)-18-amino-7-[(3S)-3,4-dicarboxybutanoyl]oxy-10,15,17-trihydroxy-5,8-dimethylnonadecan-6-yl]oxy-2-oxoethyl]butanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 52949284 |
| LOTUS | LTS0069326 |
| wikiData | Q103815871 |