(4aR,4bR,8S,8aR,10aR)-1,1,4a,6',7',8a-hexamethyl-7-methylidenespiro[3,4,4b,5,6,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-2,4'-dione
| Internal ID | 47333e99-4f34-471b-93d5-55070cb57511 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (4aR,4bR,8S,8aR,10aR)-1,1,4a,6',7',8a-hexamethyl-7-methylidenespiro[3,4,4b,5,6,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-2,4'-dione |
| SMILES (Canonical) | CC1=C(OC(=O)C2=C1OC3(C2)C(=C)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C |
| SMILES (Isomeric) | CC1=C(OC(=O)C2=C1O[C@@]3(C2)C(=C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C |
| InChI | InChI=1S/C27H36O4/c1-15-8-9-20-25(6)12-11-21(28)24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(31-27)16(2)17(3)30-23(18)29/h19-20H,1,8-14H2,2-7H3/t19-,20+,25-,26+,27-/m0/s1 |
| InChI Key | ABBZZTOIFXCLFD-YJHFSHLRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O4 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (4aR,4bR,8S,8aR,10aR)-1,1,4a,6',7',8a-hexamethyl-7-methylidenespiro[3,4,4b,5,6,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-2,4'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6a4bc9a0-8271-11ee-8383-b302f8c2b0fd.jpg "2D Structure of (4aR,4bR,8S,8aR,10aR)-1,1,4a,6',7',8a-hexamethyl-7-methylidenespiro[3,4,4b,5,6,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-2,4'-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 91.29% | 89.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.80% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.28% | 91.11% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.28% | 92.98% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.55% | 96.43% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.83% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.21% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.06% | 94.75% |
| CHEMBL2169736 | O95551 | Tyrosyl-DNA phosphodiesterase 2 | 84.02% | 98.46% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.67% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.18% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.05% | 97.09% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 82.96% | 98.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.72% | 93.03% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.35% | 92.51% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.56% | 93.04% |
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.
| Lygodium auriculatum |
| PubChem | 102059585 |
| LOTUS | LTS0085924 |
| wikiData | Q104908519 |