[4-[[5-acetyloxy-2-hydroxy-8-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl] 3-acetyloxybutanoate
Internal ID | a8bee113-bedd-4e71-aafd-d474f228a51f |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
IUPAC Name | [4-[[5-acetyloxy-2-hydroxy-8-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl] 3-acetyloxybutanoate |
SMILES (Canonical) | CC1CC(C2(C(C1(C)C3CC4CC(OC4O3)O)CC(CC25CO5)O)COC(=O)CC(C)OC(=O)CC(C)OC(=O)C)OC(=O)C |
SMILES (Isomeric) | CC1CC(C2(C(C1(C)C3CC4CC(OC4O3)O)CC(CC25CO5)O)COC(=O)CC(C)OC(=O)CC(C)OC(=O)C)OC(=O)C |
InChI | InChI=1S/C32H48O13/c1-16-7-25(43-20(5)34)32(15-39-26(36)8-18(3)42-27(37)9-17(2)41-19(4)33)23(12-22(35)13-31(32)14-40-31)30(16,6)24-10-21-11-28(38)45-29(21)44-24/h16-18,21-25,28-29,35,38H,7-15H2,1-6H3 |
InChI Key | SBFVLEKYZPNMID-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H48O13 |
Molecular Weight | 640.70 g/mol |
Exact Mass | 640.30949158 g/mol |
Topological Polar Surface Area (TPSA) | 177.00 Ų |
XlogP | 1.80 |
There are no found synonyms. |
![2D Structure of [4-[[5-acetyloxy-2-hydroxy-8-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl] 3-acetyloxybutanoate 2D Structure of [4-[[5-acetyloxy-2-hydroxy-8-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl] 3-acetyloxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/cea07840-8652-11ee-95f6-011a34fd276d.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.04% | 96.09% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.71% | 96.95% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.96% | 97.21% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.52% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.10% | 91.11% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.88% | 89.05% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 92.11% | 97.79% |
CHEMBL299 | P17252 | Protein kinase C alpha | 90.58% | 98.03% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.18% | 91.19% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.77% | 97.09% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.54% | 82.69% |
CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.12% | 97.25% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.11% | 97.28% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.76% | 95.71% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.51% | 90.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.41% | 89.00% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.00% | 82.50% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.29% | 89.50% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.06% | 85.31% |
CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 83.90% | 97.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.53% | 86.33% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.31% | 91.24% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.31% | 96.77% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.46% | 98.75% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.76% | 97.14% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.50% | 91.07% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.54% | 100.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.24% | 100.00% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.11% | 96.47% |
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.
Scutellaria pontica |
PubChem | 85270408 |
LOTUS | LTS0029488 |
wikiData | Q105249400 |