Methyl 4-(acetyloxy)-1,2-dihydroxy-8,12a-dimethyl-5,10-dioxo-1,4,5,6a,7,7a,8,10,12a,12b-decahydro-2H-3,12c-(epoxymethano)furo[2',3':6,7]phenanthro[10,1-bc]pyran-3(3aH)-carboxylate
| Internal ID | 50631956-6fcd-47b9-80c5-ea30f07a32de |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | methyl 10-acetyloxy-3,4-dihydroxy-1,16-dimethyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.02,8.05,9.08,13.017,21]docosa-17,21-diene-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O11/c1-9-11-5-15(27)35-13(11)7-23(3)12(9)6-14-24-8-33-25(22(31)32-4,20(29)16(28)18(23)24)19(24)17(21(30)36-14)34-10(2)26/h5,7,9,12,14,16-20,28-29H,6,8H2,1-4H3 |
| InChI Key | ZZKFDOQILIXHHH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H28O11 |
| Molecular Weight | 504.50 g/mol |
| Exact Mass | 504.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 0.50 |
| NSC344025 |
| CHEMBL1975433 |
| DTXSID201002592 |
| NSC-344025 |
| FS165774 |
| 3,10H-furo[3,4-c]furo[2',3':6,7]naphtho[2,3-b] pyran-3(3aH)-carboxylic acid, 4-(acetyloxy)-4,5,6a,7,7a,8, 12a,13-octahydro-14,15-dihydroxy-8,12a-dimethyl-5,10-dioxo-, methyl ester, (3S,3aS,4R,6aR,7aS,8S,12aS,13R,13aR,14R,15S)- |
| Methyl 10-acetyloxy-3,4-dihydroxy-1,16-dimethyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.02,8.05,9.08,13.017,21]docosa-17,21-diene-5-carboxylate |
| Methyl 4-(acetyloxy)-1,2-dihydroxy-8,12a-dimethyl-5,10-dioxo-1,4,5,6a,7,7a,8,10,12a,12b-decahydro-2H-3,12c-(epoxymethano)furo[2',3':6,7]phenanthro[10,1-bc]pyran-3(3aH)-carboxylate |
![2D Structure of Methyl 4-(acetyloxy)-1,2-dihydroxy-8,12a-dimethyl-5,10-dioxo-1,4,5,6a,7,7a,8,10,12a,12b-decahydro-2H-3,12c-(epoxymethano)furo[2',3':6,7]phenanthro[10,1-bc]pyran-3(3aH)-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b86e66f0-8624-11ee-b4ec-afac77e685be.jpg "2D Structure of Methyl 4-(acetyloxy)-1,2-dihydroxy-8,12a-dimethyl-5,10-dioxo-1,4,5,6a,7,7a,8,10,12a,12b-decahydro-2H-3,12c-(epoxymethano)furo[2',3':6,7]phenanthro[10,1-bc]pyran-3(3aH)-carboxylate")
| 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 | 98.58% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.25% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.09% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.49% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.96% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.45% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.38% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.51% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.41% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.26% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.68% | 94.80% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.57% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.48% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.30% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.09% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.83% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.78% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.95% | 82.69% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.34% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.32% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.32% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.07% | 94.45% |
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.
| Picrolemma sprucei |
| PubChem | 5201 |
| LOTUS | LTS0042364 |
| wikiData | Q105386865 |