3-(6-Hydroxy-2,7,13,15-tetramethyl-8,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),9,12,14-tetraen-7-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
| Internal ID | 2535c685-a107-4830-8dab-2b362d023949 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 3-(6-hydroxy-2,7,13,15-tetramethyl-8,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),9,12,14-tetraen-7-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one |
| SMILES (Canonical) | CC1CCC2C(C(OC3=C4C(=C(C1=C23)C)C(=CO4)C)(C)C5=CC6(C(CCCC6=CC5=O)C)C)O |
| SMILES (Isomeric) | CC1CCC2C(C(OC3=C4C(=C(C1=C23)C)C(=CO4)C)(C)C5=CC6(C(CCCC6=CC5=O)C)C)O |
| InChI | InChI=1S/C30H36O4/c1-15-10-11-20-25-23(15)18(4)24-16(2)14-33-26(24)27(25)34-30(6,28(20)32)21-13-29(5)17(3)8-7-9-19(29)12-22(21)31/h12-15,17,20,28,32H,7-11H2,1-6H3 |
| InChI Key | PXLCJVXPHFFDDN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36O4 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of 3-(6-Hydroxy-2,7,13,15-tetramethyl-8,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),9,12,14-tetraen-7-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/915c9860-86e5-11ee-9248-8fd45586fdff.jpg "2D Structure of 3-(6-Hydroxy-2,7,13,15-tetramethyl-8,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),9,12,14-tetraen-7-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.29% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.86% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.69% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.47% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.24% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.48% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.55% | 93.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.89% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.36% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.90% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.86% | 89.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.19% | 96.43% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.79% | 86.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.64% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.61% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.04% | 93.04% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.84% | 85.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.39% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.17% | 97.25% |
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 | 162966113 |
| LOTUS | LTS0110145 |
| wikiData | Q105216232 |