Celogenamide A

Details

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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

Physical and Chemical Properties

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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

Synonyms

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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

2D Structure

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2D Structure of Celogenamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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%

Plants that contains it

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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.
Celosia argentea

Cross-Links

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PubChem 11263281
LOTUS LTS0161514
wikiData Q104951810