(1R,1'S,3'R,5S,5aR,8aR,9'R,9aS,10'R)-5,9'-dimethyl-4'-methylidenespiro[4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-1,15'-6-oxatetracyclo[9.2.2.01,10.03,7]pentadecane]-2,5',8,13'-tetrone
| Internal ID | dd2eba2d-c426-40de-9da9-62fbb2562c91 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,1'S,3'R,5S,5aR,8aR,9'R,9aS,10'R)-5,9'-dimethyl-4'-methylidenespiro[4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-1,15'-6-oxatetracyclo[9.2.2.01,10.03,7]pentadecane]-2,5',8,13'-tetrone |
| SMILES (Canonical) | CC1CC2C(CC3C1C=CC3=O)C4(CC56CC7C(CC(C5C4CC6=O)C)OC(=O)C7=C)C(=O)O2 |
| SMILES (Isomeric) | C[C@H]1CC2[C@@H](C[C@@H]3[C@H]1C=CC3=O)[C@]4(C[C@@]56C[C@H]7C(C[C@H]([C@@H]5C4CC6=O)C)OC(=O)C7=C)C(=O)O2 |
| InChI | InChI=1S/C28H32O6/c1-12-6-22-18(8-16-15(12)4-5-20(16)29)28(26(32)34-22)11-27-10-17-14(3)25(31)33-21(17)7-13(2)24(27)19(28)9-23(27)30/h4-5,12-13,15-19,21-22,24H,3,6-11H2,1-2H3/t12-,13+,15-,16+,17+,18+,19?,21?,22?,24+,27+,28-/m0/s1 |
| InChI Key | LVTHSNDCPQIIGB-ACXMKVAQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O6 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (1R,1'S,3'R,5S,5aR,8aR,9'R,9aS,10'R)-5,9'-dimethyl-4'-methylidenespiro[4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-1,15'-6-oxatetracyclo[9.2.2.01,10.03,7]pentadecane]-2,5',8,13'-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/c96d1eb0-8411-11ee-b71d-5beb60584143.jpg "2D Structure of (1R,1'S,3'R,5S,5aR,8aR,9'R,9aS,10'R)-5,9'-dimethyl-4'-methylidenespiro[4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-1,15'-6-oxatetracyclo[9.2.2.01,10.03,7]pentadecane]-2,5',8,13'-tetrone")
| 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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.03% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.67% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.50% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.45% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.98% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.80% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.10% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.84% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.80% | 93.03% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.95% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.92% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.88% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.82% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.47% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.17% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.93% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.41% | 97.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.30% | 97.05% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.04% | 94.80% |
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.
| Helenium mexicanum |
| PubChem | 101311682 |
| LOTUS | LTS0137379 |
| wikiData | Q105158051 |