methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-6-(furan-2-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
| Internal ID | e2b4fc11-1f0d-4827-92ab-bde7ff8dad3b |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-6-(furan-2-yl)-7,9,11,15-tetramethyl-12,16-dioxo-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(C6C4OC(=O)C6(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(=O)[C@@]6(C=CC5=O)C)C)CC(=O)OC)C |
| InChI | InChI=1S/C27H30O7/c1-13-14(15-7-6-10-32-15)11-16-20(13)27(4)17(12-19(29)31-5)26(3)18(28)8-9-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-10,14,16-17,21-23H,11-12H2,1-5H3/t14-,16-,17-,21-,22+,23-,25-,26+,27-/m1/s1 |
| InChI Key | WKFCTWCVHKIFBR-NXFJXANFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O7 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 92.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-6-(furan-2-yl)-7,9,11,15-tetramethyl-12,16-dioxo-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/2023/11/04e8f9f0-870e-11ee-8764-6fbc5e82f470.jpg "2D Structure of methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-6-(furan-2-yl)-7,9,11,15-tetramethyl-12,16-dioxo-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 | 96.96% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.99% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.72% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.02% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.09% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.73% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.53% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.18% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.76% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.88% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.75% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.52% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.33% | 99.23% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.03% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.89% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.88% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.77% | 97.50% |
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 | 163049714 |
| LOTUS | LTS0181582 |
| wikiData | Q105307286 |