21-[(1,21-Dihydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-yl)oxy]-21-hydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one
Internal ID | 31d95c48-08fc-4480-a5d8-ed508d9d430f |
Taxonomy | Alkaloids and derivatives > Protoberberine alkaloids and derivatives |
IUPAC Name | 21-[(1,21-dihydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-yl)oxy]-21-hydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one |
SMILES (Canonical) | COC1=C(C2=C(C=C1)C(C3(C4=CC5=C(C=C4CCN3C2OC6(C7C8=CC9=C(C=C8CCN7C(=O)C1=C6C=CC(=C1OC)OC)OCO9)O)OCO5)O)O)OC |
SMILES (Isomeric) | COC1=C(C2=C(C=C1)C(C3(C4=CC5=C(C=C4CCN3C2OC6(C7C8=CC9=C(C=C8CCN7C(=O)C1=C6C=CC(=C1OC)OC)OCO9)O)OCO5)O)O)OC |
InChI | InChI=1S/C40H38N2O13/c1-47-25-7-5-21-31(33(25)49-3)38(42-12-10-20-14-28-30(54-18-52-28)16-24(20)39(42,45)36(21)43)55-40(46)23-6-8-26(48-2)34(50-4)32(23)37(44)41-11-9-19-13-27-29(53-17-51-27)15-22(19)35(40)41/h5-8,13-16,35-36,38,43,45-46H,9-12,17-18H2,1-4H3 |
InChI Key | XBOYVXOIENFIKU-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H38N2O13 |
Molecular Weight | 754.70 g/mol |
Exact Mass | 754.23738927 g/mol |
Topological Polar Surface Area (TPSA) | 167.00 Ų |
XlogP | 2.50 |
There are no found synonyms. |
![2D Structure of 21-[(1,21-Dihydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-yl)oxy]-21-hydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one 2D Structure of 21-[(1,21-Dihydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-yl)oxy]-21-hydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/d92ac840-861a-11ee-82f3-9d04a4f344cc.jpg)
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 |
---|---|---|---|---|
CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.61% | 83.82% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.47% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.82% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.52% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 96.46% | 98.95% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.30% | 96.77% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.07% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.27% | 85.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.34% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.24% | 92.62% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.69% | 99.23% |
CHEMBL261 | P00915 | Carbonic anhydrase I | 90.03% | 96.76% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.31% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.26% | 94.00% |
CHEMBL2535 | P11166 | Glucose transporter | 87.95% | 98.75% |
CHEMBL2056 | P21728 | Dopamine D1 receptor | 87.39% | 91.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.70% | 90.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.34% | 97.14% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.36% | 93.40% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.22% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.13% | 95.89% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.11% | 90.71% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.49% | 82.38% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.78% | 91.19% |
CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.81% | 82.67% |
CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.60% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.88% | 97.09% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.15% | 97.33% |
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.
Berberis heteropoda |
PubChem | 21627931 |
LOTUS | LTS0179540 |
wikiData | Q105324619 |