[(5S,5aS,11bS,11cS)-5-acetoxy-9-methoxy-1-methyl-7-oxo-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-10-yl] 3-hydroxybutanoate
| Internal ID | 2019cd8e-7081-45a9-b545-8d5ee67fa625 |
| Taxonomy | Alkaloids and derivatives > Amaryllidaceae alkaloids > Homolycorine-type amaryllidaceae alkaloids |
| IUPAC Name | [(5S,5aS,11bS)-5-acetyloxy-9-methoxy-1-methyl-7-oxo-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-10-yl] 3-hydroxybutanoate |
| SMILES (Canonical) | CC(CC(=O)OC1=C(C=C2C(=C1)C3C(C(C=C4C3N(CC4)C)OC(=O)C)OC2=O)OC)O |
| SMILES (Isomeric) | CC(CC(=O)OC1=C(C=C2C(=C1)[C@@H]3[C@@H]([C@H](C=C4C3N(CC4)C)OC(=O)C)OC2=O)OC)O |
| InChI | InChI=1S/C23H27NO8/c1-11(25)7-19(27)31-17-9-14-15(10-16(17)29-4)23(28)32-22-18(30-12(2)26)8-13-5-6-24(3)21(13)20(14)22/h8-11,18,20-22,25H,5-7H2,1-4H3/t11?,18-,20-,21?,22+/m0/s1 |
| InChI Key | FBWQZJWDTGIERI-VVTRZADSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H27NO8 |
| Molecular Weight | 445.50 g/mol |
| Exact Mass | 445.17366682 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 0.90 |
| C12240 |
| AC1L9F35 |
| [(5S,5aS,11bS,11cS)-5-acetoxy-9-methoxy-1-methyl-7-oxo-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-10-yl] 3-hydroxybutanoate |
![2D Structure of [(5S,5aS,11bS,11cS)-5-acetoxy-9-methoxy-1-methyl-7-oxo-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-10-yl] 3-hydroxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/83c25480-8615-11ee-b922-7fe0c5cf2fa2.jpg "2D Structure of [(5S,5aS,11bS,11cS)-5-acetoxy-9-methoxy-1-methyl-7-oxo-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-10-yl] 3-hydroxybutanoate")
| 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 | 99.62% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.10% | 97.25% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.62% | 89.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.00% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.86% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.98% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.39% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.04% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.26% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.25% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.83% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.99% | 91.19% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 80.95% | 96.86% |
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.
| Narcissus × tortifolius |
| Narcissus dubius |
| PubChem | 118701483 |
| LOTUS | LTS0184317 |
| wikiData | Q104396682 |