methyl N-[1-hydroxy-8-[4-hydroxy-5-(6-hydroxy-9H-pyrido[3,4-b]indole-1-carbonyl)-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyl-5-methylsulfanyloxan-2-yl]oxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]carbamate
| Internal ID | 98d3c296-48ff-45a3-9727-21f60f533225 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | methyl N-[1-hydroxy-8-[4-hydroxy-5-(6-hydroxy-9H-pyrido[3,4-b]indole-1-carbonyl)-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyl-5-methylsulfanyloxan-2-yl]oxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]carbamate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C#CC=CC#CC3(CC(=O)C(=C2C3=CCSSSC)NC(=O)OC)O)OC4CC(C(CO4)NC(C)C)OC)O)(C(=O)C5=NC=CC6=C5NC7=C6C=C(C=C7)O)SC |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C#CC=CC#CC3(CC(=O)C(=C2C3=CCSSSC)NC(=O)OC)O)OC4CC(C(CO4)NC(C)C)OC)O)(C(=O)C5=NC=CC6=C5NC7=C6C=C(C=C7)O)SC |
| InChI | InChI=1S/C46H52N4O12S4/c1-24(2)48-31-23-59-35(21-34(31)57-4)62-40-42(54)46(63-6,41(53)39-37-27(15-18-47-39)28-20-26(51)13-14-30(28)49-37)25(3)60-43(40)61-33-12-10-8-9-11-17-45(56)22-32(52)38(50-44(55)58-5)36(33)29(45)16-19-65-66-64-7/h8-9,13-16,18,20,24-25,31,33-35,40,42-43,48-49,51,54,56H,19,21-23H2,1-7H3,(H,50,55) |
| InChI Key | FVNYJZKDBPDHIP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H52N4O12S4 |
| Molecular Weight | 981.20 g/mol |
| Exact Mass | 980.24645780 g/mol |
| Topological Polar Surface Area (TPSA) | 321.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of methyl N-[1-hydroxy-8-[4-hydroxy-5-(6-hydroxy-9H-pyrido[3,4-b]indole-1-carbonyl)-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyl-5-methylsulfanyloxan-2-yl]oxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/88d65a10-8643-11ee-8188-6128588f40fa.jpg "2D Structure of methyl N-[1-hydroxy-8-[4-hydroxy-5-(6-hydroxy-9H-pyrido[3,4-b]indole-1-carbonyl)-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyl-5-methylsulfanyloxan-2-yl]oxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]carbamate")
| 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 | 99.50% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.45% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.30% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.04% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.54% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.73% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.48% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.25% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.13% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.89% | 93.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.49% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.86% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.31% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.10% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.57% | 95.56% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.21% | 97.53% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.94% | 91.07% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.27% | 95.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.82% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.84% | 99.15% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.40% | 98.59% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.37% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.77% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.83% | 91.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.66% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.14% | 95.89% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.27% | 92.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.09% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.06% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.95% | 98.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.02% | 83.10% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 81.61% | 93.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.92% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.70% | 92.29% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.54% | 91.03% |
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 | 73803327 |
| LOTUS | LTS0072106 |
| wikiData | Q105002604 |