(9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]isoquinoline-2,9-dione
| Internal ID | 2adba66f-a62b-4719-bce3-3627a0a35550 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]isoquinoline-2,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H37NO9/c1-4-6-7-8-9-11-20(32)22-19-13-16-12-17(10-5-2)30(14-18(16)26(36)29(19,3)39-28(22)37)27-25(35)24(34)23(33)21(15-31)38-27/h5,10,12-14,21,23-25,27,31,33-35H,4,6-9,11,15H2,1-3H3/b10-5+/t21-,23-,24+,25-,27?,29-/m1/s1 |
| InChI Key | PVGVJRPGIMWEKM-IQGKOCHUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H37NO9 |
| Molecular Weight | 543.60 g/mol |
| Exact Mass | 543.24683176 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]isoquinoline-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/85eb86b0-85e1-11ee-80b5-c1119bd862d7.jpg "2D Structure of (9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]furo[3,2-g]isoquinoline-2,9-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.40% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.36% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.30% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.15% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.12% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.45% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.11% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.96% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.83% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.87% | 92.86% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.16% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.14% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.49% | 98.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.36% | 95.93% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.31% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.60% | 89.63% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.46% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.89% | 96.00% |
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.
| There are no matching plants. |
| PubChem | 101713083 |
| LOTUS | LTS0080101 |
| wikiData | Q105215446 |