3-[6,10-Dimethyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
| Internal ID | 458eff4e-c433-4a8a-ad45-83da0888c626 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[6,10-dimethyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one |
| SMILES (Canonical) | CC(=CCC(C(=CC=CC(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)C)O)C)C)C)C)OC4C(C(C(CO4)O)O)O)C |
| SMILES (Isomeric) | CC(=CCC(C(=CC=CC(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)C)O)C)C)C)C)OC4C(C(C(CO4)O)O)O)C |
| InChI | InChI=1S/C35H54O7/c1-20(2)12-13-25(42-32-31(40)30(39)24(37)19-41-32)21(3)10-9-11-22(4)29-23(36)18-27-34(7)17-15-28(38)33(5,6)26(34)14-16-35(27,29)8/h9-12,24-28,30-32,37-40H,13-19H2,1-8H3 |
| InChI Key | CVGCKYFLYRWSIQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O7 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.38695406 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of 3-[6,10-Dimethyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/b135e4a0-85d3-11ee-ba18-23a500d2c80b.jpg "2D Structure of 3-[6,10-Dimethyl-7-(3,4,5-trihydroxyoxan-2-yl)oxyundeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.81% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.95% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.82% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.68% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.24% | 91.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.53% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.14% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.97% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.24% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.21% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.08% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.43% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.34% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.68% | 92.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.08% | 98.59% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.08% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.89% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.19% | 93.03% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.19% | 80.96% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.06% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73019959 |
| LOTUS | LTS0077591 |
| wikiData | Q104970729 |