(2R)-2-amino-3-(4-hydroxyphenyl)-4-oxo-2,3-bis(3,4,5-trihydroxybenzoyl)-4-(3,4,5-trihydroxyphenyl)butanoic acid
| Internal ID | 40ed9899-2689-4ae0-889c-886c060f04aa |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | (2R)-2-amino-3-(4-hydroxyphenyl)-4-oxo-2,3-bis(3,4,5-trihydroxybenzoyl)-4-(3,4,5-trihydroxyphenyl)butanoic acid |
| SMILES (Canonical) | C1=CC(=CC=C1C(C(=O)C2=CC(=C(C(=C2)O)O)O)(C(=O)C3=CC(=C(C(=C3)O)O)O)C(C(=O)C4=CC(=C(C(=C4)O)O)O)(C(=O)O)N)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C(C(=O)C2=CC(=C(C(=C2)O)O)O)(C(=O)C3=CC(=C(C(=C3)O)O)O)[C@@](C(=O)C4=CC(=C(C(=C4)O)O)O)(C(=O)O)N)O |
| InChI | InChI=1S/C30H23NO15/c31-30(28(45)46,27(44)13-9-20(37)24(41)21(38)10-13)29(14-1-3-15(32)4-2-14,25(42)11-5-16(33)22(39)17(34)6-11)26(43)12-7-18(35)23(40)19(36)8-12/h1-10,32-41H,31H2,(H,45,46)/t30-/m1/s1 |
| InChI Key | VKQAORJORROYTN-SSEXGKCCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H23NO15 |
| Molecular Weight | 637.50 g/mol |
| Exact Mass | 637.10676903 g/mol |
| Topological Polar Surface Area (TPSA) | 317.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.07% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.40% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.86% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 88.72% | 90.71% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.83% | 94.97% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.12% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.64% | 85.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.95% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.72% | 96.09% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.19% | 82.86% |
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.
To see more specific details click the taxa you are interested in.
| Inga laurina |
| PubChem | 163187041 |
| LOTUS | LTS0095309 |
| wikiData | Q105288011 |