methyl 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]propanoate
| Internal ID | 0f4e914e-de16-404f-b20c-c2fd82a00bee |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | methyl 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]propanoate |
| SMILES (Canonical) | CC(C)C1=C(C2=C(C(=C1O)O)C(C(CC2=O)C(=C)C)(C)CCC(=O)OC)O |
| SMILES (Isomeric) | CC(C)C1=C(C2=C(C(=C1O)O)[C@@]([C@@H](CC2=O)C(=C)C)(C)CCC(=O)OC)O |
| InChI | InChI=1S/C21H28O6/c1-10(2)12-9-13(22)16-17(21(12,5)8-7-14(23)27-6)20(26)19(25)15(11(3)4)18(16)24/h11-12,24-26H,1,7-9H2,2-6H3/t12-,21-/m0/s1 |
| InChI Key | DGXNORYLNOBGEV-QKVFXAPYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O6 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of methyl 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]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/65eae2a0-84a4-11ee-b609-af7b46147674.jpg "2D Structure of methyl 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]propanoate")
| 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 | 99.08% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.33% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.09% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.64% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.36% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.97% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.36% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.38% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.27% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.66% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.80% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.55% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.02% | 91.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.80% | 96.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.95% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.90% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.87% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.64% | 91.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.41% | 96.95% |
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 | 10429603 |
| LOTUS | LTS0095976 |
| wikiData | Q104979472 |