methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-2-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
| Internal ID | d67865b9-22fa-4c20-86a7-f097ca4cf526 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-2-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate |
| SMILES (Canonical) | CC1=C2C(CC1C3=CC=CO3)OC4C2(C(C5(C6C4OCC6(C=CC5=O)C)C)CC(=O)OC)C |
| SMILES (Isomeric) | CC1=C2[C@@H](C[C@H]1C3=CC=CO3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@H]6[C@H]4OC[C@@]6(C=CC5=O)C)C)CC(=O)OC)C |
| InChI | InChI=1S/C27H32O6/c1-14-15(16-7-6-10-31-16)11-17-21(14)27(4)18(12-20(29)30-5)26(3)19(28)8-9-25(2)13-32-22(23(25)26)24(27)33-17/h6-10,15,17-18,22-24H,11-13H2,1-5H3/t15-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1 |
| InChI Key | GUVWASLCBHWFFL-YPTGFNNMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H32O6 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 75.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-2-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/805c2200-87bc-11ee-bed9-c379b31cebbe.jpg "2D Structure of methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-2-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.13% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.52% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.22% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.65% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.33% | 94.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.25% | 87.67% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.05% | 93.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.00% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.22% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.92% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 83.32% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.83% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.50% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.33% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.76% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.47% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.02% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.22% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.19% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.17% | 91.19% |
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 excelsa |
| PubChem | 163186674 |
| LOTUS | LTS0079776 |
| wikiData | Q105020675 |