[(2S,4aR,5S,8aR)-1,1,4a,8a-tetramethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 1123f35d-a8b3-4998-8960-056e194fcf41 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | [(2S,4aR,5S,8aR)-1,1,4a,8a-tetramethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CCC2(C(C(=C)CCC2(C1(C)C)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1CC[C@@]2([C@H](C(=C)CC[C@]2(C1(C)C)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C |
| InChI | InChI=1S/C30H38O5/c1-8-19(2)27(32)35-25-14-15-29(6)23(20(3)13-16-30(29,7)28(25,4)5)18-33-22-11-9-21-10-12-26(31)34-24(21)17-22/h8-12,17,23,25H,3,13-16,18H2,1-2,4-7H3/b19-8-/t23-,25-,29+,30-/m0/s1 |
| InChI Key | IOPRWFZXNNJKTN-VPRYEBPISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O5 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of [(2S,4aR,5S,8aR)-1,1,4a,8a-tetramethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ca043580-8280-11ee-be7e-33a48db7877e.jpg "2D Structure of [(2S,4aR,5S,8aR)-1,1,4a,8a-tetramethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate")
| 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 | 99.32% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.07% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.78% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.45% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.15% | 92.51% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.24% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.29% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.54% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.02% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.93% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.05% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.85% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.59% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.38% | 99.23% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.37% | 97.53% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.95% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.28% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.11% | 95.89% |
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.
| Ferula vesceritensis |
| PubChem | 102469381 |
| LOTUS | LTS0127709 |
| wikiData | Q105116817 |