3,4a,5-trimethyl-2-(3,5,9-trimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-2-yl)-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-ol
| Internal ID | cfe20a17-acf3-46d1-a68b-3872e3113892 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 3,4a,5-trimethyl-2-(3,5,9-trimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-2-yl)-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-ol |
| SMILES (Canonical) | CC1CCCC2=C1C3=C(C=C2C)C(=C(O3)C4=C(C5=C(O4)CC6=CCCC(C6(C5O)C)C)C)C |
| SMILES (Isomeric) | CC1CCCC2=C1C3=C(C=C2C)C(=C(O3)C4=C(C5=C(O4)CC6=CCCC(C6(C5O)C)C)C)C |
| InChI | InChI=1S/C30H36O3/c1-15-9-7-12-21-16(2)13-22-18(4)26(33-28(22)24(15)21)27-19(5)25-23(32-27)14-20-11-8-10-17(3)30(20,6)29(25)31/h11,13,15,17,29,31H,7-10,12,14H2,1-6H3 |
| InChI Key | AJROVJPNYKHBBL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36O3 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of 3,4a,5-trimethyl-2-(3,5,9-trimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-2-yl)-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e54558a0-864b-11ee-921a-57a5b9b9caaa.jpg "2D Structure of 3,4a,5-trimethyl-2-(3,5,9-trimethyl-6,7,8,9-tetrahydrobenzo[g][1]benzofuran-2-yl)-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-ol")
| 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 | 98.30% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.47% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.80% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.91% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.48% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.61% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.46% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.70% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.48% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.46% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.28% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.38% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.64% | 90.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.96% | 90.24% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.80% | 95.34% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.19% | 92.62% |
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.
| Ligularia virgaurea |
| PubChem | 77994330 |
| LOTUS | LTS0243272 |
| wikiData | Q104913348 |