(1S,2S,10R,11R)-5,14-bis[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
| Internal ID | d544335f-99ce-4464-801d-5b239271be20 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,2S,10R,11R)-5,14-bis[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene |
| SMILES (Canonical) | CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C67CCN(C(C68CCN(C7NC9=C(C=CC=C89)C12CCN(C1NC1=CC=CC=C21)C)C)N5)C |
| SMILES (Isomeric) | CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)C4=C5C(=CC=C4)[C@]67CCN([C@@H]([C@]68CCN([C@H]7NC9=C(C=CC=C89)[C@]12CCN([C@H]1NC1=CC=CC=C21)C)C)N5)C |
| InChI | InChI=1S/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-15-31-35(29)47-39-44-22-26-52(4)40(43(31,44)21-25-51(39)3)48-36-30(14-10-16-32(36)44)42-20-24-50(2)38(42)46-34-18-8-6-12-28(34)42/h5-18,37-40,45-48H,19-26H2,1-4H3/t37-,38-,39-,40+,41-,42-,43-,44+/m1/s1 |
| InChI Key | KLLGRILFQYUSTE-BDLMFLBTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H50N8 |
| Molecular Weight | 690.90 g/mol |
| Exact Mass | 690.41584363 g/mol |
| Topological Polar Surface Area (TPSA) | 61.10 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of (1S,2S,10R,11R)-5,14-bis[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene](https://plantaedb.com/storage/docs/compounds/2023/11/d9ec2b00-860f-11ee-a905-15a11df296a5.jpg "2D Structure of (1S,2S,10R,11R)-5,14-bis[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.19% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.96% | 95.56% |
| CHEMBL238 | Q01959 | Dopamine transporter | 92.75% | 95.88% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.24% | 94.62% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 88.16% | 96.25% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.82% | 96.39% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.79% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.77% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.67% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.57% | 93.40% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.94% | 92.97% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.56% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.27% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.08% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.93% | 97.93% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.35% | 100.00% |
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.
| Eumachia oleoides |
| PubChem | 10462311 |
| LOTUS | LTS0226121 |
| wikiData | Q105142676 |