(3R,4E,6E)-8-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3,5-dimethyl-8-oxoocta-4,6-dienoic acid
| Internal ID | 4bef873a-17ed-40ca-918e-dd72fe896321 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives |
| IUPAC Name | (3R,4E,6E)-8-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3,5-dimethyl-8-oxoocta-4,6-dienoic acid |
| SMILES (Canonical) | CC(CC(=O)O)C=C(C)C=CC(=O)NC(CC1=CC=C(C=C1)O)CO |
| SMILES (Isomeric) | C[C@H](CC(=O)O)/C=C(\C)/C=C/C(=O)N[C@@H](CC1=CC=C(C=C1)O)CO |
| InChI | InChI=1S/C19H25NO5/c1-13(9-14(2)10-19(24)25)3-8-18(23)20-16(12-21)11-15-4-6-17(22)7-5-15/h3-9,14,16,21-22H,10-12H2,1-2H3,(H,20,23)(H,24,25)/b8-3+,13-9+/t14-,16-/m0/s1 |
| InChI Key | PWIPPVISROQJBU-IXOAKNKVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25NO5 |
| Molecular Weight | 347.40 g/mol |
| Exact Mass | 347.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (3R,4E,6E)-8-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3,5-dimethyl-8-oxoocta-4,6-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5df90f60-8747-11ee-9b37-3196351abff5.jpg "2D Structure of (3R,4E,6E)-8-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3,5-dimethyl-8-oxoocta-4,6-dienoic 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 | 98.96% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.83% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.99% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.47% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.39% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.97% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.81% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.76% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.60% | 90.93% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.29% | 89.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.99% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.84% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.79% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.52% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44225659 |
| LOTUS | LTS0220240 |
| wikiData | Q105215857 |