Cebulantin
| Internal ID | 89c75981-badf-4003-90ae-078af281f66b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3R,6S,9S,15S,18S,21S)-21-[[(2S)-1-[(1S,2S,5R,8S,10R,20S,23R,26S,27S,30S)-27-[[(2S,3S)-2-[[(1R)-2-(2-aminoacetyl)cyclopentanecarbonyl]amino]-3-methylpentanoyl]amino]-30-benzyl-14,36-di(ethylidene)-10-hydroxy-20-(1H-indol-3-ylmethyl)-2,26-dimethyl-7,13,16,19,22,28,31,34,37,39-decaoxo-3,25-dithia-6,12,15,18,21,29,32,35,38,40-decazatricyclo[21.15.2.08,12]tetracontane-5-carbonyl]pyrrolidine-2-carbonyl]amino]-15-(2-amino-2-oxoethyl)-12-ethylidene-6-(hydroxymethyl)-18-methyl-5,8,11,14,17,20-hexaoxo-9-propan-2-yl-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carboxylic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)NC1C(SCC2C(=O)NC(C(=O)NCC(=O)NC(=CC)C(=O)N3CC(CC3C(=O)NC(CSC(C(C(=O)N2)NC(=O)C(=CC)NC(=O)CNC(=O)C(NC1=O)CC4=CC=CC=C4)C)C(=O)N5CCCC5C(=O)NC6CSCC(NC(=O)C(NC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC6=O)C)CC(=O)N)C(C)C)CO)C(=O)O)O)CC7=CNC8=CC=CC=C87)C)NC(=O)C9CCCC9C(=O)CN |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)N[C@@H]1[C@@H](SC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)NC(=CC)C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@H](CS[C@H]([C@H](C(=O)N2)NC(=O)C(=CC)NC(=O)CNC(=O)[C@@H](NC1=O)CC4=CC=CC=C4)C)C(=O)N5CCC[C@H]5C(=O)N[C@@H]6CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(=CC)NC(=O)[C@@H](NC(=O)[C@@H](NC6=O)C)CC(=O)N)C(C)C)CO)C(=O)O)O)CC7=CNC8=CC=CC=C87)C)NC(=O)[C@@H]9CCCC9C(=O)CN |
| InChI | InChI=1S/C95H131N23O26S3/c1-11-45(7)74(114-78(126)54-26-20-25-53(54)69(121)34-96)90(138)116-76-48(10)146-42-64-86(134)106-60(31-50-35-98-58-27-19-18-24-52(50)58)80(128)100-37-72(124)103-57(14-4)93(141)118-38-51(120)32-68(118)88(136)111-65(43-147-47(9)75(92(140)110-64)115-81(129)55(12-2)102-71(123)36-99-79(127)59(107-91(76)139)30-49-22-16-15-17-23-49)94(142)117-29-21-28-67(117)87(135)109-63-40-145-41-66(95(143)144)112-84(132)62(39-119)108-89(137)73(44(5)6)113-82(130)56(13-3)104-83(131)61(33-70(97)122)105-77(125)46(8)101-85(63)133/h12-19,22-24,27,35,44-48,51,53-54,59-68,73-76,98,119-120H,11,20-21,25-26,28-34,36-43,96H2,1-10H3,(H2,97,122)(H,99,127)(H,100,128)(H,101,133)(H,102,123)(H,103,124)(H,104,131)(H,105,125)(H,106,134)(H,107,139)(H,108,137)(H,109,135)(H,110,140)(H,111,136)(H,112,132)(H,113,130)(H,114,126)(H,115,129)(H,116,138)(H,143,144)/t45-,46-,47-,48-,51+,53?,54+,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,73-,74-,75+,76+/m0/s1 |
| InChI Key | NFKAZFDQELSTCL-ZOSKEMBGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C95H131N23O26S3 |
| Molecular Weight | 2107.40 g/mol |
| Exact Mass | 2106.8831297 g/mol |
| Topological Polar Surface Area (TPSA) | 820.00 Ų |
| XlogP | -4.10 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.87% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.57% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.28% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.03% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.76% | 96.09% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 98.15% | 95.42% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 97.53% | 88.42% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 97.37% | 88.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.29% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.08% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.85% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.83% | 90.08% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.48% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.99% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.48% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.95% | 93.10% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.94% | 96.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.81% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.61% | 95.89% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 93.17% | 90.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.16% | 82.69% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.73% | 95.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 92.37% | 96.85% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.87% | 98.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.30% | 94.66% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 91.22% | 96.76% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.17% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.05% | 98.24% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.64% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.28% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.23% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.77% | 89.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 89.71% | 96.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.52% | 96.90% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 89.48% | 96.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.11% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.48% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.25% | 97.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.03% | 93.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.46% | 92.88% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.43% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.26% | 90.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.50% | 91.71% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.40% | 92.32% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.28% | 100.00% |
| CHEMBL4071 | P08311 | Cathepsin G | 85.27% | 94.64% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.36% | 96.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.27% | 94.62% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.22% | 95.71% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 83.15% | 96.69% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.88% | 89.62% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.36% | 97.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.12% | 93.03% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.94% | 96.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.72% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.41% | 94.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.28% | 96.25% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 81.24% | 99.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.36% | 95.50% |
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.
| Melia azedarach |
| PubChem | 146682147 |
| LOTUS | LTS0243514 |
| wikiData | Q104919777 |