3-Hydroxy-2-[[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carbonyl]amino]butanoic acid
| Internal ID | b3b33e53-b95c-4944-a94c-ee7b25bbf46f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 3-hydroxy-2-[[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carbonyl]amino]butanoic acid |
| SMILES (Canonical) | CC(C(C(=O)O)NC(=O)C1=CC2=C(C=C1)OC(C(C2)O)(C)CCC=C(C)C)O |
| SMILES (Isomeric) | CC(C(C(=O)O)NC(=O)C1=CC2=C(C=C1)OC(C(C2)O)(C)CCC=C(C)C)O |
| InChI | InChI=1S/C21H29NO6/c1-12(2)6-5-9-21(4)17(24)11-15-10-14(7-8-16(15)28-21)19(25)22-18(13(3)23)20(26)27/h6-8,10,13,17-18,23-24H,5,9,11H2,1-4H3,(H,22,25)(H,26,27) |
| InChI Key | JEQRSDJVWOFRBQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H29NO6 |
| Molecular Weight | 391.50 g/mol |
| Exact Mass | 391.19948764 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-2-[[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carbonyl]amino]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/97508f00-873d-11ee-b03b-efc65289acaa.jpg "2D Structure of 3-Hydroxy-2-[[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carbonyl]amino]butanoic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.57% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.44% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.20% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.61% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.51% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.23% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.14% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.31% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.24% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.36% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.07% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.52% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.68% | 97.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.37% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.09% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.94% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.06% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.31% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.65% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 9886749 |
| LOTUS | LTS0073145 |
| wikiData | Q104169448 |