Celogenamide A
Internal ID | 22ce1171-fa92-4714-8277-2bc81c6a4daa |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
IUPAC Name | (2S)-6-amino-2-[[(2R,5S,8S,11S,14S)-8-benzyl-11-(hydroxymethyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carbonyl]amino]hexanoic acid |
SMILES (Canonical) | CC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)C5CCC(=O)N5)C6=CC=CC=C26)C(=O)NC(CCCCN)C(=O)O)CO)CC7=CC=CC=C7 |
SMILES (Isomeric) | CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC2=CN([C@H](C(=O)N1)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCC(=O)N5)C6=CC=CC=C26)C(=O)N[C@@H](CCCCN)C(=O)O)CO)CC7=CC=CC=C7 |
InChI | InChI=1S/C55H69N11O13/c1-30(2)45-52(75)61-38(25-31-11-4-3-5-12-31)47(70)62-41(29-67)50(73)59-40(48(71)58-37(55(78)79)14-8-9-23-56)27-33-28-66(42-15-7-6-13-35(33)42)46(53(76)63-45)64-49(72)39(26-32-17-19-34(68)20-18-32)60-51(74)43-16-10-24-65(43)54(77)36-21-22-44(69)57-36/h3-7,11-13,15,17-20,28,30,36-41,43,45-46,67-68H,8-10,14,16,21-27,29,56H2,1-2H3,(H,57,69)(H,58,71)(H,59,73)(H,60,74)(H,61,75)(H,62,70)(H,63,76)(H,64,72)(H,78,79)/t36-,37-,38-,39-,40-,41-,43-,45-,46+/m0/s1 |
InChI Key | CARJUOBZMZRPOF-GSRHHHEASA-N |
Popularity | 1 reference in papers |
Molecular Formula | C55H69N11O13 |
Molecular Weight | 1092.20 g/mol |
Exact Mass | 1091.50763130 g/mol |
Topological Polar Surface Area (TPSA) | 362.00 Ų |
XlogP | -0.40 |
CHEMBL502087 |
SCHEMBL21179203 |
(2S)-6-amino-2-[[(2R,5S,8S,11S,14S)-8-benzyl-11-(hydroxymethyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carbonyl]amino]hexanoic acid |

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 | 99.94% | 98.95% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.29% | 90.08% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.08% | 96.09% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.87% | 83.82% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.28% | 95.56% |
CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.22% | 97.64% |
CHEMBL3837 | P07711 | Cathepsin L | 98.19% | 96.61% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.44% | 93.10% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 97.33% | 91.71% |
CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 96.16% | 96.67% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.92% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.82% | 97.09% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.77% | 93.56% |
CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.76% | 88.56% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.27% | 82.69% |
CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.18% | 97.23% |
CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.64% | 98.24% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.54% | 93.99% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.50% | 97.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.82% | 95.89% |
CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.80% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.58% | 99.17% |
CHEMBL236 | P41143 | Delta opioid receptor | 92.99% | 99.35% |
CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.96% | 98.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.69% | 95.89% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 91.12% | 85.00% |
CHEMBL217 | P14416 | Dopamine D2 receptor | 91.03% | 95.62% |
CHEMBL3384 | Q16512 | Protein kinase N1 | 90.31% | 80.71% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.29% | 96.47% |
CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 89.95% | 96.25% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.65% | 100.00% |
CHEMBL237 | P41145 | Kappa opioid receptor | 88.36% | 98.10% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.13% | 94.75% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.57% | 93.00% |
CHEMBL1921 | P47901 | Vasopressin V1b receptor | 87.34% | 92.50% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.94% | 95.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 85.43% | 95.93% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.47% | 95.83% |
CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.12% | 82.86% |
CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.06% | 96.03% |
CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.77% | 100.00% |
CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.38% | 92.97% |
CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.30% | 94.66% |
CHEMBL1255126 | O15151 | Protein Mdm4 | 81.68% | 90.20% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.59% | 90.71% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.52% | 91.19% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.13% | 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.
Celosia argentea |
PubChem | 11263281 |
LOTUS | LTS0161514 |
wikiData | Q104951810 |