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Celogentin A

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID e04cd9cd-155e-4a0a-9e63-82102a01d5bf
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 13-[3-(diaminomethylideneamino)propyl]-22-(2-methylpropyl)-12,15,18,21,24-pentaoxo-25-[(5-oxopyrrolidine-2-carbonyl)amino]-19,26-di(propan-2-yl)-3,5,7,11,14,17,20,23-octazapentacyclo[14.13.2.12,27.15,8.04,30]tritriaconta-1,4(30),6,8(33),27(32),28-hexaene-10-carboxylic acid
SMILES (Canonical) CC(C)CC1C(=O)NC(C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)N1)NC(=O)C5CCC(=O)N5)C(C)C)N6C=C(CC(NC(=O)C(NC2=O)CCCN=C(N)N)C(=O)O)N=C6)C(C)C
SMILES (Isomeric) CC(C)CC1C(=O)NC(C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)N1)NC(=O)C5CCC(=O)N5)C(C)C)N6C=C(CC(NC(=O)C(NC2=O)CCCN=C(N)N)C(=O)O)N=C6)C(C)C
InChI InChI=1S/C45H63N13O9/c1-20(2)14-30-41(63)56-35(22(5)6)42(64)54-31-17-26-25-10-9-23(34(21(3)4)36(43(65)53-30)57-39(61)28-11-12-33(59)50-28)15-29(25)51-37(26)58-18-24(49-19-58)16-32(44(66)67)55-38(60)27(52-40(31)62)8-7-13-48-45(46)47/h9-10,15,18-22,27-28,30-32,34-36,51H,7-8,11-14,16-17H2,1-6H3,(H,50,59)(H,52,62)(H,53,65)(H,54,64)(H,55,60)(H,56,63)(H,57,61)(H,66,67)(H4,46,47,48)
InChI Key MUYGMOBSBHOVEC-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H63N13O9
Molecular Weight 930.10 g/mol
Exact Mass 929.48717064 g/mol
Topological Polar Surface Area (TPSA) 339.00 Ų
XlogP 1.10
Atomic LogP (AlogP) -0.77
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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Moroidin-[QLLVWRH]
13-[3-(Diaminomethylideneamino)propyl]-22-(2-methylpropyl)-12,15,18,21,24-pentaoxo-25-[(5-oxopyrrolidine-2-carbonyl)amino]-19,26-di(propan-2-yl)-3,5,7,11,14,17,20,23-octazapentacyclo[14.13.2.12,27.15,8.04,30]tritriaconta-1,4(30),6,8(33),27(32),28-hexaene-10-carboxylic acid

2D Structure

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2D Structure of Celogentin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8589 85.89%
Caco-2 - 0.8649 86.49%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4313 43.13%
OATP2B1 inhibitior - 0.7159 71.59%
OATP1B1 inhibitior + 0.8239 82.39%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.7209 72.09%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9195 91.95%
P-glycoprotein inhibitior + 0.7523 75.23%
P-glycoprotein substrate + 0.8681 86.81%
CYP3A4 substrate + 0.7253 72.53%
CYP2C9 substrate - 0.5968 59.68%
CYP2D6 substrate - 0.8534 85.34%
CYP3A4 inhibition - 0.9656 96.56%
CYP2C9 inhibition - 0.8711 87.11%
CYP2C19 inhibition - 0.8237 82.37%
CYP2D6 inhibition - 0.9089 90.89%
CYP1A2 inhibition - 0.8168 81.68%
CYP2C8 inhibition + 0.8123 81.23%
CYP inhibitory promiscuity - 0.9770 97.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6344 63.44%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.7782 77.82%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6692 66.92%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8502 85.02%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8556 85.56%
Acute Oral Toxicity (c) III 0.5587 55.87%
Estrogen receptor binding + 0.7740 77.40%
Androgen receptor binding + 0.7139 71.39%
Thyroid receptor binding + 0.6096 60.96%
Glucocorticoid receptor binding - 0.4801 48.01%
Aromatase binding + 0.6650 66.50%
PPAR gamma + 0.7594 75.94%
Honey bee toxicity - 0.7424 74.24%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8272 82.72%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.99% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.83% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.49% 94.45%
CHEMBL2581 P07339 Cathepsin D 99.38% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.65% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.51% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 95.83% 94.75%
CHEMBL2535 P11166 Glucose transporter 95.13% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.62% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.55% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.37% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.80% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.46% 95.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 92.12% 95.56%
CHEMBL220 P22303 Acetylcholinesterase 92.04% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.04% 85.14%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.68% 88.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.60% 97.64%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.03% 96.47%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.69% 97.23%
CHEMBL3384 Q16512 Protein kinase N1 89.43% 80.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.86% 89.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 87.55% 87.16%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.32% 96.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 87.32% 90.71%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.01% 90.24%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.94% 89.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.50% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.20% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.40% 86.33%
CHEMBL1781 P11387 DNA topoisomerase I 83.79% 97.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.41% 90.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.34% 100.00%
CHEMBL1628481 P35414 Apelin receptor 81.67% 97.89%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 81.63% 99.09%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 81.59% 91.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.50% 95.89%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.25% 83.10%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.95% 96.25%
CHEMBL5028 O14672 ADAM10 80.92% 97.50%

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 22829415
LOTUS LTS0094105
wikiData Q105172812