methyl 8-acetyloxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
Internal ID | ad9e95c4-142a-4ffb-86cc-2b2548c2021f |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | methyl 8-acetyloxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate |
SMILES (Canonical) | CC1CC(C2(C(CCCC2C1(C)CCC3=CC(=O)OC3)C(=O)OC)C)OC(=O)C |
SMILES (Isomeric) | CC1CC(C2(C(CCCC2C1(C)CCC3=CC(=O)OC3)C(=O)OC)C)OC(=O)C |
InChI | InChI=1S/C23H34O6/c1-14-11-19(29-15(2)24)23(4)17(21(26)27-5)7-6-8-18(23)22(14,3)10-9-16-12-20(25)28-13-16/h12,14,17-19H,6-11,13H2,1-5H3 |
InChI Key | IPBJLEBCIOWRHJ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C23H34O6 |
Molecular Weight | 406.50 g/mol |
Exact Mass | 406.23553880 g/mol |
Topological Polar Surface Area (TPSA) | 78.90 Ų |
XlogP | 4.10 |
There are no found synonyms. |
![2D Structure of methyl 8-acetyloxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate 2D Structure of methyl 8-acetyloxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/56e9dcd0-8542-11ee-b7d6-599b741e268b.jpg)
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 | 98.58% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.17% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 94.08% | 98.95% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.51% | 83.82% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.33% | 86.33% |
CHEMBL240 | Q12809 | HERG | 91.13% | 89.76% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.61% | 82.69% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.61% | 95.56% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.98% | 91.19% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.41% | 94.45% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.06% | 92.62% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.04% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.42% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.29% | 97.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.56% | 99.23% |
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 ciliata |
Ajuga integrifolia |
PubChem | 14356988 |
LOTUS | LTS0051437 |
wikiData | Q105117054 |