methyl 2-[(1S,2R,3R,4R,8R,9R,10R,13R,15S)-2-acetyloxy-13-(furan-3-yl)-4-hydroxy-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 | db5dbf0c-3a65-4bee-b67f-2a120f921dc5 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | methyl 2-[(1S,2R,3R,4R,8R,9R,10R,13R,15S)-2-acetyloxy-13-(furan-3-yl)-4-hydroxy-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) | CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(C4OC(=O)C)C(C=CC5=O)(C)O)C)CC(=O)OC)C |
| SMILES (Isomeric) | CC1=C2[C@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@H]([C@@]5([C@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)O)C)CC(=O)OC)C |
| InChI | InChI=1S/C28H34O8/c1-14-17(16-8-10-34-13-16)11-18-22(14)28(5)19(12-21(31)33-6)27(4)20(30)7-9-26(3,32)24(27)23(25(28)36-18)35-15(2)29/h7-10,13,17-19,23-25,32H,11-12H2,1-6H3/t17-,18+,19+,23-,24-,25-,26-,27+,28-/m1/s1 |
| InChI Key | PWFKLZWNGVGKBA-QLTPFWIUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H34O8 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,2R,3R,4R,8R,9R,10R,13R,15S)-2-acetyloxy-13-(furan-3-yl)-4-hydroxy-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/2023/11/10fe7da0-8758-11ee-9c01-950b42eeeeeb.jpg "2D Structure of methyl 2-[(1S,2R,3R,4R,8R,9R,10R,13R,15S)-2-acetyloxy-13-(furan-3-yl)-4-hydroxy-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 | 99.59% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.82% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.62% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.30% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.68% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.47% | 81.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.18% | 90.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.74% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.47% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.65% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.32% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.29% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.22% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.14% | 90.24% |
| CHEMBL5028 | O14672 | ADAM10 | 82.38% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.64% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.41% | 93.00% |
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 | 163193561 |
| LOTUS | LTS0081515 |
| wikiData | Q105215817 |