1-[(11S)-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-yl]-3-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one
| Internal ID | 68d5f892-3408-4a6c-b752-157a3da1eb9e |
| Taxonomy | Alkaloids and derivatives > Benzophenanthridine alkaloids > Dihydrobenzophenanthridine alkaloids |
| IUPAC Name | 1-[(11S)-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-yl]-3-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one |
| SMILES (Canonical) | CN1C(C2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3)CC(=O)CC7C8=C(C=CC9=C8OCO9)C1=C(N7C)C2=CC3=C(C=C2C=C1)OCO3 |
| SMILES (Isomeric) | CN1[C@H](C2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3)CC(=O)C[C@H]7C8=C(C=CC9=C8OCO9)C1=C(N7C)C2=CC3=C(C=C2C=C1)OCO3 |
| InChI | InChI=1S/C43H32N2O9/c1-44-31(30-16-39-38(52-19-53-39)15-29(30)26-6-4-22-10-35-37(51-18-49-35)14-28(22)42(26)44)11-23(46)12-32-40-24(7-8-33-43(40)54-20-47-33)25-5-3-21-9-34-36(50-17-48-34)13-27(21)41(25)45(32)2/h3-10,13-16,31-32H,11-12,17-20H2,1-2H3/t31-,32-/m0/s1 |
| InChI Key | QCSGZGGDMVZRNW-ACHIHNKUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H32N2O9 |
| Molecular Weight | 720.70 g/mol |
| Exact Mass | 720.21078060 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of 1-[(11S)-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-yl]-3-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/edc14a20-857f-11ee-9231-8b5dfa4e9dbb.jpg "2D Structure of 1-[(11S)-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-yl]-3-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.62% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.69% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.30% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.00% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.40% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.14% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.82% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.82% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.64% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.60% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.23% | 91.11% |
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.
| Sanguinaria canadensis |
| PubChem | 154497421 |
| LOTUS | LTS0093976 |
| wikiData | Q105218526 |