[(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate
| Internal ID | 78f8f1b2-1cf4-421e-a522-bcd6dddeedae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate |
| SMILES (Canonical) | CC1=CCCC2C1(C(C(C(C2(C)C=CC3=CC(=O)OC3)(C)O)O)OC(=O)C4=CC=CC=C4)C |
| SMILES (Isomeric) | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)O)OC(=O)C4=CC=CC=C4)C |
| InChI | InChI=1S/C27H32O6/c1-17-9-8-12-20-25(2,14-13-18-15-21(28)32-16-18)27(4,31)22(29)23(26(17,20)3)33-24(30)19-10-6-5-7-11-19/h5-7,9-11,13-15,20,22-23,29,31H,8,12,16H2,1-4H3/b14-13+/t20-,22+,23+,25-,26+,27+/m1/s1 |
| InChI Key | KLMMDOWRUHAJIA-VGEMKEAXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H32O6 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/8d435c20-8473-11ee-b277-071cbfb891d2.jpg "2D Structure of [(1R,2S,3R,4R,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.96% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.58% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.31% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.09% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.09% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.73% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.16% | 90.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.06% | 83.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.97% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 87.37% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.87% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.00% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.55% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.83% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.49% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.21% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.02% | 93.03% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.01% | 94.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.95% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.64% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.33% | 97.14% |
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.
| Scutellaria barbata |
| PubChem | 122177455 |
| LOTUS | LTS0192504 |
| wikiData | Q105142697 |