3-[(1S,2S)-5,7,8-trihydroxy-1-methyl-4-oxo-6-propan-2-yl-2-prop-1-en-2-yl-2,3-dihydronaphthalen-1-yl]propanoic acid
| Internal ID | 3f4fb861-530b-4a83-93db-e391921e276e |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 3-[(1S,2S)-5,7,8-trihydroxy-1-methyl-4-oxo-6-propan-2-yl-2-prop-1-en-2-yl-2,3-dihydronaphthalen-1-yl]propanoic acid |
| SMILES (Canonical) | CC(C)C1=C(C2=C(C(=C1O)O)C(C(CC2=O)C(=C)C)(C)CCC(=O)O)O |
| SMILES (Isomeric) | CC(C)C1=C(C2=C(C(=C1O)O)[C@@]([C@@H](CC2=O)C(=C)C)(C)CCC(=O)O)O |
| InChI | InChI=1S/C20H26O6/c1-9(2)11-8-12(21)15-16(20(11,5)7-6-13(22)23)19(26)18(25)14(10(3)4)17(15)24/h10-11,24-26H,1,6-8H2,2-5H3,(H,22,23)/t11-,20-/m0/s1 |
| InChI Key | UJXCXNZYTUFKHP-YBTHPKLGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,2S)-5,7,8-trihydroxy-1-methyl-4-oxo-6-propan-2-yl-2-prop-1-en-2-yl-2,3-dihydronaphthalen-1-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/280f69a0-8646-11ee-902a-47d09032616c.jpg "2D Structure of 3-[(1S,2S)-5,7,8-trihydroxy-1-methyl-4-oxo-6-propan-2-yl-2-prop-1-en-2-yl-2,3-dihydronaphthalen-1-yl]propanoic 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 | 98.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.35% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.93% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.14% | 91.19% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 90.56% | 92.26% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.17% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.10% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.19% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.15% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.87% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.01% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.05% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.22% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.31% | 95.89% |
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.
| Salvia candelabrum |
| PubChem | 14313627 |
| LOTUS | LTS0075131 |
| wikiData | Q105274276 |