[(4aR,5S,7R,8S)-8-[(5S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethyl-4-methylidene-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate
| Internal ID | b3c6eb13-29ca-4aaf-bd98-41c29e213b3c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(4aR,5S,7R,8S)-8-[(5S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethyl-4-methylidene-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O6/c1-14-7-6-8-19-23(5,20-12-18-9-10-27-22(18)30-20)15(2)11-21(29-17(4)26)24(14,19)13-28-16(3)25/h15,18-22H,1,6-13H2,2-5H3/t15-,18?,19?,20+,21+,22?,23+,24+/m1/s1 |
| InChI Key | NOYNFBROYZGYIW-UNUQLODXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [(4aR,5S,7R,8S)-8-[(5S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethyl-4-methylidene-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ab664580-86db-11ee-88f5-0f54e5f2b105.jpg "2D Structure of [(4aR,5S,7R,8S)-8-[(5S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethyl-4-methylidene-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.83% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.63% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.26% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.76% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.66% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.82% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.74% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.85% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.06% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.03% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.30% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.38% | 98.75% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.21% | 91.65% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.19% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.19% | 94.33% |
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.
| Ajuga lupulina |
| PubChem | 101714013 |
| LOTUS | LTS0062239 |
| wikiData | Q105182902 |