3-[5-(2-Hydroxy-5-methoxy-3-methyl-benzyl)-5,6,8a-trimethyl-2-oxo-decahydro-naphthalen-1-yl]-propionic acid methyl ester
| Internal ID | d71f1be1-a032-4dc5-bbaa-859b23498e10 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | methyl 3-[(1S,4aR,5S,6S,8aR)-5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CC3=C(C(=CC(=C3)OC)C)O)CCC(=O)C2CCC(=O)OC)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@]2([C@@H]([C@@]1(C)CC3=C(C(=CC(=C3)OC)C)O)CCC(=O)[C@H]2CCC(=O)OC)C |
| InChI | InChI=1S/C26H38O5/c1-16-13-19(30-5)14-18(24(16)29)15-26(4)17(2)11-12-25(3)20(7-10-23(28)31-6)21(27)8-9-22(25)26/h13-14,17,20,22,29H,7-12,15H2,1-6H3/t17-,20+,22-,25-,26-/m0/s1 |
| InChI Key | FETYDOGBYTVNQP-HKDOKKGSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O5 |
| Molecular Weight | 430.60 g/mol |
| Exact Mass | 430.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.40 |
| 3-[5-(2-Hydroxy-5-methoxy-3-methyl-benzyl)-5,6,8a-trimethyl-2-oxo-decahydro-naphthalen-1-yl]-propionic acid methyl ester |
| InChI=1/C26H38O5/c1-16-13-19(30-5)14-18(24(16)29)15-26(4)17(2)11-12-25(3)20(7-10-23(28)31-6)21(27)8-9-22(25)26/h13-14,17,20,22,29H,7-12,15H2,1-6H3/t17-,20+,22-,25-,26-/m0/s |
| methyl rel-3-[(1R,4aS,5R,6R,8aS)-5-(2-hydroxy-5-methoxy-3-methylbenzyl)-5,6,8a-trimethyl-2-oxodecahydronaphthalen-1-yl]propanoate |
![2D Structure of 3-[5-(2-Hydroxy-5-methoxy-3-methyl-benzyl)-5,6,8a-trimethyl-2-oxo-decahydro-naphthalen-1-yl]-propionic acid methyl ester](https://plantaedb.com/storage/docs/compounds/2023/11/975933b0-867c-11ee-8ecf-5f8312f5dbaf.jpg "2D Structure of 3-[5-(2-Hydroxy-5-methoxy-3-methyl-benzyl)-5,6,8a-trimethyl-2-oxo-decahydro-naphthalen-1-yl]-propionic acid methyl ester")
| 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 | 99.46% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.87% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.38% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.37% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.49% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.78% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.54% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.29% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.94% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.46% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.31% | 97.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.29% | 91.79% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.14% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.01% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.51% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.05% | 86.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.70% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.30% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.13% | 99.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.81% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.65% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 637457 |
| LOTUS | LTS0064585 |
| wikiData | Q104994199 |