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Quinaldopeptin

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 4c53987a-2abd-46cd-ad6f-e77c222ed703
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 3-hydroxy-N-[(3R,4R,7S,20S,27R,28R,31S,44S)-27-[(3-hydroxyquinoline-2-carbonyl)amino]-4,15,28,39-tetramethyl-2,6,13,16,19,26,30,37,40,43-decaoxo-1,5,12,15,18,25,29,36,39,42-decazapentacyclo[42.4.0.07,12.020,25.031,36]octatetracontan-3-yl]quinoline-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H78N14O14/c1-35-51(69-59(87)53-45(77)29-37-17-5-7-19-39(37)67-53)61(89)75-27-15-11-21-41(75)55(83)63-31-47(79)72(4)34-50(82)74-26-14-10-24-44(74)58(86)66-36(2)52(70-60(88)54-46(78)30-38-18-6-8-20-40(38)68-54)62(90)76-28-16-12-22-42(76)56(84)64-32-48(80)71(3)33-49(81)73-25-13-9-23-43(73)57(85)65-35/h5-8,17-20,29-30,35-36,41-44,51-52,77-78H,9-16,21-28,31-34H2,1-4H3,(H,63,83)(H,64,84)(H,65,85)(H,66,86)(H,69,87)(H,70,88)/t35-,36-,41+,42+,43+,44+,51-,52-/m1/s1
InChI Key KIPSHYPQCJYONU-IEWDKCLUSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C62H78N14O14
Molecular Weight 1243.40 g/mol
Exact Mass 1242.58219322 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP 2.50
Atomic LogP (AlogP) -0.21
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 4

Synonyms

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RefChem:930467
130743-07-6
CHEMBL5425415
CHEBI:219776
GLXC-27468
3-hydroxy-N-[(3R,4R,7S,20S,27R,28R,31S,44S)-27-[(3-hydroxyquinoline-2-carbonyl)amino]-4,15,28,39-tetramethyl-2,6,13,16,19,26,30,37,40,43-decaoxo-1,5,12,15,18,25,29,36,39,42-decazapentacyclo[42.4.0.07,12.020,25.031,36]octatetracontan-3-yl]quinoline-2-carboxamide
N,N'-((7R,8R,10aS,22aS,29R,30R,32aS,44aS)-8,18,30,40-Tetramethyl-6,10,16,19,22,28,32,38,41,44-decaoxotetratetracontahydrotetrapyrido[1,2-a:1',2'-j:1'',2''-q:1''',2'''-z][1,4,7,10,13,17,20,23,26,29]decaazacyclodotriacontine-7,29-diyl)bis(3-hydroxyquinoline-2-carboxamide)

2D Structure

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2D Structure of Quinaldopeptin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7381 73.81%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Nucleus 0.6052 60.52%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8682 86.82%
OATP1B3 inhibitior + 0.9211 92.11%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9523 95.23%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.7853 78.53%
CYP3A4 substrate + 0.6838 68.38%
CYP2C9 substrate - 0.5928 59.28%
CYP2D6 substrate - 0.8768 87.68%
CYP3A4 inhibition - 0.9639 96.39%
CYP2C9 inhibition - 0.9059 90.59%
CYP2C19 inhibition - 0.9244 92.44%
CYP2D6 inhibition - 0.9310 93.10%
CYP1A2 inhibition - 0.8787 87.87%
CYP2C8 inhibition + 0.7066 70.66%
CYP inhibitory promiscuity - 0.9715 97.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6763 67.63%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8967 89.67%
Skin irritation - 0.7795 77.95%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6823 68.23%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5068 50.68%
skin sensitisation - 0.9039 90.39%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.4576 45.76%
Acute Oral Toxicity (c) III 0.6249 62.49%
Estrogen receptor binding + 0.6791 67.91%
Androgen receptor binding + 0.7794 77.94%
Thyroid receptor binding + 0.7102 71.02%
Glucocorticoid receptor binding + 0.7641 76.41%
Aromatase binding + 0.7298 72.98%
PPAR gamma + 0.7560 75.60%
Honey bee toxicity - 0.8308 83.08%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.6753 67.53%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.85% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.06% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.73% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.51% 93.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.02% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.86% 99.23%
CHEMBL3524 P56524 Histone deacetylase 4 91.71% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.94% 97.64%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.60% 93.04%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.37% 91.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.09% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.74% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.48% 93.40%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.32% 92.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.81% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.49% 97.25%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.31% 96.39%
CHEMBL4208 P20618 Proteasome component C5 84.12% 90.00%
CHEMBL2535 P11166 Glucose transporter 84.08% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.77% 96.67%
CHEMBL4531 P17931 Galectin-3 83.07% 96.90%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.04% 82.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.44% 94.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.08% 91.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.41% 86.33%

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.
There are no matching plants.

Cross-Links

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PubChem 73291890
LOTUS LTS0011971
wikiData Q77568290