(1R,2R,4R,7R,8S,12R,13S,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,8.02,12.04,11]octacosa-16,25-diene-7,13-diol
| Internal ID | 870684c6-de65-49bd-b748-eef6c5edc79f |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (1R,2R,4R,7R,8S,12R,13S,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,8.02,12.04,11]octacosa-16,25-diene-7,13-diol |
| SMILES (Canonical) | C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC56N4CCC(O5)C(CC6)O)O)C7=NC=CC8=C7NC9=CC=CC=C89 |
| SMILES (Isomeric) | C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\C1)([C@H]4[C@]3(C2)C[C@]56N4CC[C@H](O5)[C@@H](CC6)O)O)C7=NC=CC8=C7NC9=CC=CC=C89 |
| InChI | InChI=1S/C36H44N4O3/c41-29-11-16-36-22-34-23-39-18-8-4-2-1-3-7-15-35(42,33(34)40(36)20-14-30(29)43-36)21-26(27(34)13-19-39)31-32-25(12-17-37-31)24-9-5-6-10-28(24)38-32/h1,3,5-6,9-10,12,17,21,27,29-30,33,38,41-42H,2,4,7-8,11,13-16,18-20,22-23H2/b3-1-/t27-,29+,30-,33+,34-,35-,36+/m0/s1 |
| InChI Key | BKEROKGINJVXMS-WKFOMSDBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H44N4O3 |
| Molecular Weight | 580.80 g/mol |
| Exact Mass | 580.34134128 g/mol |
| Topological Polar Surface Area (TPSA) | 84.80 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4R,7R,8S,12R,13S,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,8.02,12.04,11]octacosa-16,25-diene-7,13-diol](https://plantaedb.com/storage/docs/compounds/2023/11/31a53fa0-867e-11ee-ae4c-67f3b6565d65.jpg "2D Structure of (1R,2R,4R,7R,8S,12R,13S,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,8.02,12.04,11]octacosa-16,25-diene-7,13-diol")
| 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 | 98.62% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.37% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.19% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.33% | 88.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 93.10% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.04% | 94.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.36% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.25% | 94.45% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 91.36% | 96.39% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.36% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.13% | 94.08% |
| CHEMBL240 | Q12809 | HERG | 89.30% | 89.76% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.22% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.86% | 91.71% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.16% | 94.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.28% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.27% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.20% | 95.83% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.13% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.77% | 93.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.67% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.49% | 92.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.28% | 97.64% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.79% | 96.61% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.76% | 96.67% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.19% | 92.98% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.10% | 90.71% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 83.81% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.61% | 97.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.86% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.19% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.90% | 83.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.46% | 82.86% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.99% | 90.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.96% | 98.33% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.78% | 85.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.72% | 95.89% |
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.
| There are no matching plants. |
| PubChem | 90683390 |
| LOTUS | LTS0127260 |
| wikiData | Q104937529 |