4-(1H-Indol-3-ylmethyl)-7-[(5-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
| Internal ID | fbc788d1-ea16-4100-b7c9-67e3b1dd8f7a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 4-(1H-indol-3-ylmethyl)-7-[(5-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | CC1C(=O)NC(=C)C(=O)N(CC(=O)NC(C2=NC(=CS2)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC3=CNC4=C3C=C(C=C4)OC)CC5=CNC6=CC=CC=C65)C)C |
| SMILES (Isomeric) | CC1C(=O)NC(=C)C(=O)N(CC(=O)NC(C2=NC(=CS2)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC3=CNC4=C3C=C(C=C4)OC)CC5=CNC6=CC=CC=C65)C)C |
| InChI | InChI=1S/C40H44N10O8S/c1-20-35(53)46-22(3)40(57)50(4)18-34(52)45-21(2)39-49-32(19-59-39)38(56)48-31(12-23-15-41-28-9-7-6-8-26(23)28)37(55)47-30(36(54)43-17-33(51)44-20)13-24-16-42-29-11-10-25(58-5)14-27(24)29/h6-11,14-16,19-21,30-31,41-42H,3,12-13,17-18H2,1-2,4-5H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,56) |
| InChI Key | LMCHTEAQLRMIOY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H44N10O8S |
| Molecular Weight | 824.90 g/mol |
| Exact Mass | 824.30642957 g/mol |
| Topological Polar Surface Area (TPSA) | 277.00 Ų |
| XlogP | 2.10 |
| 4-(1H-Indol-3-ylmethyl)-7-[(5-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone |
![2D Structure of 4-(1H-Indol-3-ylmethyl)-7-[(5-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone](https://plantaedb.com/storage/docs/compounds/2023/11/4a332ed0-873c-11ee-8556-b934ba982a22.jpg "2D Structure of 4-(1H-Indol-3-ylmethyl)-7-[(5-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone")
| 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 | 99.46% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 98.66% | 89.76% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 98.52% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.25% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.18% | 83.82% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 96.74% | 92.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.59% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.12% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 95.84% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.09% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.99% | 98.95% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 93.92% | 96.39% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.21% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.85% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.64% | 91.49% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.44% | 97.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.13% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.94% | 99.23% |
| CHEMBL228 | P31645 | Serotonin transporter | 90.69% | 95.51% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.43% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.75% | 99.15% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.33% | 94.75% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.57% | 97.53% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.45% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.40% | 92.94% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.67% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.19% | 93.10% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 86.17% | 82.86% |
| CHEMBL4531 | P17931 | Galectin-3 | 86.11% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.10% | 91.07% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 85.48% | 95.71% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 85.08% | 81.14% |
| CHEMBL1980 | Q14524 | Sodium channel protein type V alpha subunit | 84.75% | 92.50% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.53% | 93.04% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.02% | 93.31% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 83.66% | 96.69% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.01% | 95.83% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.91% | 95.53% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 81.59% | 94.00% |
| CHEMBL2736 | Q14833 | Metabotropic glutamate receptor 4 | 81.57% | 97.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.35% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.33% | 97.25% |
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.
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| There are no matching plants. |
| PubChem | 10581311 |
| LOTUS | LTS0078022 |
| wikiData | Q77521460 |