(4S,4aR,5S,8aR,9aS)-4-[(2Z)-2-[(8S,8aR)-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalen-2-ylidene]propanoyl]-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
| Internal ID | c740f204-87ce-41c7-86f4-7087637dd59a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Retinoids |
| IUPAC Name | (4S,4aR,5S,8aR,9aS)-4-[(2Z)-2-[(8S,8aR)-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalen-2-ylidene]propanoyl]-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC1CCCC2C1(C(C3=C(C(=O)OC3(C2)O)C)C(=O)C(=C4CC5(C(CCCC5=CC4=O)C)C)C)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H]2[C@@]1([C@@H](C3=C(C(=O)O[C@]3(C2)O)C)C(=O)/C(=C\4/C[C@@]5([C@H](CCCC5=CC4=O)C)C)/C)C |
| InChI | InChI=1S/C30H40O5/c1-16-9-7-11-20-13-23(31)22(15-28(16,20)5)18(3)26(32)25-24-19(4)27(33)35-30(24,34)14-21-12-8-10-17(2)29(21,25)6/h13,16-17,21,25,34H,7-12,14-15H2,1-6H3/b22-18-/t16-,17-,21+,25-,28+,29+,30-/m0/s1 |
| InChI Key | UVWVSOFBRYDOJR-JTCCTTMOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40O5 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of (4S,4aR,5S,8aR,9aS)-4-[(2Z)-2-[(8S,8aR)-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalen-2-ylidene]propanoyl]-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/62546500-86e8-11ee-aca3-bbf86cea6db6.jpg "2D Structure of (4S,4aR,5S,8aR,9aS)-4-[(2Z)-2-[(8S,8aR)-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalen-2-ylidene]propanoyl]-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-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 | 96.46% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.98% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.44% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.00% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.91% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.81% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.29% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.57% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.47% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.54% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.01% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.77% | 91.49% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.21% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.59% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.78% | 97.09% |
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 | 101836910 |
| LOTUS | LTS0085548 |
| wikiData | Q105280160 |