[2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[2-[2-[4-[4-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-1-(2-hydroxycyclopropyl)-2-oxoethyl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
| Internal ID | e460fcab-7eee-4e21-86a0-08dde3fa3692 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides > Hybrid glycopeptides |
| IUPAC Name | [2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[2-[2-[4-[4-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-1-(2-hydroxycyclopropyl)-2-oxoethyl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate |
| SMILES (Canonical) | CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C5CC5O)C(=O)NCCC6=NC(=CS6)C7=NC(=CS7)C(=O)NCCCCN=C(N)N)O |
| SMILES (Isomeric) | CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C5CC5O)C(=O)NCCC6=NC(=CS6)C7=NC(=CS7)C(=O)NCCCCN=C(N)N)O |
| InChI | InChI=1S/C56H84N20O21S2/c1-19-33(73-46(76-44(19)59)24(11-31(58)80)68-12-23(57)45(60)86)50(90)75-35(41(25-13-64-18-69-25)95-54-43(39(84)37(82)29(14-77)94-54)96-53-40(85)42(97-56(63)92)38(83)30(15-78)93-53)51(91)70-21(3)36(81)20(2)47(87)74-34(22-10-28(22)79)49(89)66-9-6-32-71-27(17-98-32)52-72-26(16-99-52)48(88)65-7-4-5-8-67-55(61)62/h13,16-18,20-24,28-30,34-43,53-54,68,77-79,81-85H,4-12,14-15,57H2,1-3H3,(H2,58,80)(H2,60,86)(H2,63,92)(H,64,69)(H,65,88)(H,66,89)(H,70,91)(H,74,87)(H,75,90)(H2,59,73,76)(H4,61,62,67) |
| InChI Key | XPYHAZSXGPLDMD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H84N20O21S2 |
| Molecular Weight | 1437.50 g/mol |
| Exact Mass | 1436.55613212 g/mol |
| Topological Polar Surface Area (TPSA) | 748.00 Ų |
| XlogP | -8.80 |
| There are no found synonyms. |
![2D Structure of [2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[2-[2-[4-[4-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-1-(2-hydroxycyclopropyl)-2-oxoethyl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/38944560-8596-11ee-8887-67a9b0f8b2bc.jpg "2D Structure of [2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[2-[2-[4-[4-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-1-(2-hydroxycyclopropyl)-2-oxoethyl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.80% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 99.63% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.34% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.18% | 98.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 98.04% | 98.05% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 97.70% | 92.29% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.25% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.54% | 94.73% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.42% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.37% | 97.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.07% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.76% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.44% | 97.09% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 93.23% | 96.28% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.97% | 93.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.55% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.51% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.41% | 99.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 92.39% | 97.53% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.08% | 96.90% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.60% | 88.42% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.09% | 83.82% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.79% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 90.11% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.51% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.43% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.12% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.87% | 89.34% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 88.79% | 82.86% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.41% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.11% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.94% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.84% | 94.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.76% | 95.71% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.99% | 97.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.42% | 95.56% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 86.26% | 93.33% |
| CHEMBL1881 | P43116 | Prostanoid EP2 receptor | 86.16% | 93.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.24% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.14% | 95.89% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 84.70% | 95.48% |
| CHEMBL204 | P00734 | Thrombin | 84.48% | 96.01% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.26% | 100.00% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 84.23% | 88.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.16% | 91.24% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.10% | 80.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.08% | 95.17% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.80% | 97.06% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.47% | 94.66% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.93% | 95.89% |
| CHEMBL1628481 | P35414 | Apelin receptor | 82.68% | 97.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.58% | 85.14% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.37% | 87.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.01% | 94.75% |
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.
| Azadirachta indica |
| PubChem | 188272 |
| LOTUS | LTS0215080 |
| wikiData | Q105009896 |