[(1S,11S,13S)-15-hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-yl] 4-hydroxy-3-methoxybenzoate
| Internal ID | 58ed42be-c29c-4711-8958-918b4bfbe307 |
| Taxonomy | Alkaloids and derivatives > Hasubanan alkaloids |
| IUPAC Name | [(1S,11S,13S)-15-hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-yl] 4-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(=O)OC2CC34CCNC35CC(C6=CC7=C(C=C46)OCO7)OC5(C2O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(=O)OC2C[C@]34CCN[C@@]35C[C@@H](C6=CC7=C(C=C46)OCO7)OC5(C2O)OC)O |
| InChI | InChI=1S/C26H27NO9/c1-31-17-7-13(3-4-16(17)28)23(30)35-21-10-24-5-6-27-25(24)11-20(36-26(25,32-2)22(21)29)14-8-18-19(9-15(14)24)34-12-33-18/h3-4,7-9,20-22,27-29H,5-6,10-12H2,1-2H3/t20-,21?,22?,24-,25-,26?/m0/s1 |
| InChI Key | BTDVYOKUHWMJJD-BDHAIAMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H27NO9 |
| Molecular Weight | 497.50 g/mol |
| Exact Mass | 497.16858144 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(1S,11S,13S)-15-hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-yl] 4-hydroxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/08201940-8548-11ee-9200-4172212c9acd.jpg "2D Structure of [(1S,11S,13S)-15-hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-yl] 4-hydroxy-3-methoxybenzoate")
| 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 | 99.72% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.05% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.35% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.63% | 96.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.98% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.56% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.03% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.96% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.51% | 86.33% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 89.47% | 97.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.17% | 89.62% |
| CHEMBL3194 | P02766 | Transthyretin | 88.09% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.66% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.34% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.68% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.38% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.81% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.76% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.60% | 99.17% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.56% | 85.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.29% | 94.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.20% | 95.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.61% | 80.96% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.78% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.09% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.53% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.51% | 96.95% |
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.
| Stephania abyssinica |
| PubChem | 138114020 |
| LOTUS | LTS0131996 |
| wikiData | Q104402753 |