methyl 2-[(1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-4-(hydroxymethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-dien-9-yl]acetate
| Internal ID | d44e0010-1243-4fcd-9536-f0c67779833c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl 2-[(1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-4-(hydroxymethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-dien-9-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O8/c1-15-18(17-8-10-35-13-17)11-19-23(15)29(5)20(12-22(33)34-6)28(4)21(32)7-9-27(3,14-30)25(28)24(26(29)37-19)36-16(2)31/h7-10,13,18-20,24-26,30H,11-12,14H2,1-6H3/t18-,19-,20-,24-,25-,26-,27+,28+,29-/m1/s1 |
| InChI Key | BGEGLLQERXAQAK-SYXRUPCTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H36O8 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-4-(hydroxymethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-dien-9-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e43fbe10-85f3-11ee-b363-8f0b45f9c1ac.jpg "2D Structure of methyl 2-[(1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-4-(hydroxymethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-dien-9-yl]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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.00% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.59% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.37% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.19% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.46% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.08% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.07% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.44% | 81.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.12% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.03% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.58% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.75% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.36% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.80% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.79% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.38% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.24% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.77% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.68% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.68% | 89.00% |
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.
| Azadirachta indica |
| PubChem | 163086875 |
| LOTUS | LTS0198727 |
| wikiData | Q104935461 |