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Glycinocin 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 3e1ce126-f50f-40c4-aa53-5dbb1731de83
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S)-4-[[(3S,7S,13S,16R,22S,28S)-13-butan-2-yl-22,28-bis(carboxymethyl)-16-(1-hydroxyethyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(E)-13-methyltetradec-2-enoyl]amino]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C57H90N12O19/c1-6-33(4)48-57(88)69-24-18-21-40(69)53(84)58-28-38(65-52(83)37(27-47(79)80)62-41(71)22-15-13-11-9-7-8-10-12-14-19-32(2)3)56(87)68-23-17-16-20-39(68)54(85)61-30-43(73)64-35(25-45(75)76)50(81)59-29-42(72)63-36(26-46(77)78)51(82)60-31-44(74)66-49(34(5)70)55(86)67-48/h15,22,32-40,48-49,70H,6-14,16-21,23-31H2,1-5H3,(H,58,84)(H,59,81)(H,60,82)(H,61,85)(H,62,71)(H,63,72)(H,64,73)(H,65,83)(H,66,74)(H,67,86)(H,75,76)(H,77,78)(H,79,80)/b22-15+/t33?,34?,35-,36-,37-,38-,39?,40-,48-,49+/m0/s1
InChI Key JHAQMJWHVDTRJM-QCOCLPGKSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C57H90N12O19
Molecular Weight 1247.40 g/mol
Exact Mass 1246.64451869 g/mol
Topological Polar Surface Area (TPSA) 464.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -2.68
H-Bond Acceptor 16
H-Bond Donor 14
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Glycinocin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4684 46.84%
Caco-2 - 0.8594 85.94%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5354 53.54%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.8244 82.44%
OATP1B3 inhibitior + 0.9112 91.12%
MATE1 inhibitior - 0.9446 94.46%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9321 93.21%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8483 84.83%
CYP3A4 substrate + 0.7252 72.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8860 88.60%
CYP3A4 inhibition - 0.9676 96.76%
CYP2C9 inhibition - 0.9088 90.88%
CYP2C19 inhibition - 0.9254 92.54%
CYP2D6 inhibition - 0.9384 93.84%
CYP1A2 inhibition - 0.9469 94.69%
CYP2C8 inhibition + 0.6638 66.38%
CYP inhibitory promiscuity - 0.9777 97.77%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6110 61.10%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.8967 89.67%
Skin irritation - 0.7575 75.75%
Skin corrosion - 0.9066 90.66%
Ames mutagenesis - 0.7154 71.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3640 36.40%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8755 87.55%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6077 60.77%
Estrogen receptor binding + 0.7195 71.95%
Androgen receptor binding + 0.7012 70.12%
Thyroid receptor binding + 0.5287 52.87%
Glucocorticoid receptor binding + 0.6050 60.50%
Aromatase binding + 0.6896 68.96%
PPAR gamma + 0.7402 74.02%
Honey bee toxicity - 0.7577 75.77%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8276 82.76%

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 99.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.05% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 98.28% 92.97%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.10% 96.38%
CHEMBL4588 P22894 Matrix metalloproteinase 8 98.01% 94.66%
CHEMBL221 P23219 Cyclooxygenase-1 97.77% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.34% 94.45%
CHEMBL236 P41143 Delta opioid receptor 96.98% 99.35%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 96.92% 96.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.63% 90.08%
CHEMBL4071 P08311 Cathepsin G 96.49% 94.64%
CHEMBL4801 P29466 Caspase-1 96.04% 96.85%
CHEMBL1801 P00747 Plasminogen 95.99% 92.44%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 94.50% 90.93%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.42% 96.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 94.17% 95.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.92% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.54% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.51% 90.71%
CHEMBL2443 P49862 Kallikrein 7 92.99% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.90% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.72% 99.17%
CHEMBL321 P14780 Matrix metalloproteinase 9 92.54% 92.12%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.45% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.80% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.50% 93.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.40% 98.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.19% 91.03%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 90.05% 98.24%
CHEMBL1937 Q92769 Histone deacetylase 2 89.99% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.93% 93.03%
CHEMBL226 P30542 Adenosine A1 receptor 89.54% 95.93%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.46% 95.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.75% 98.05%
CHEMBL1902 P62942 FK506-binding protein 1A 87.70% 97.05%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.54% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.04% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.41% 89.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.22% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.19% 99.18%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.06% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.56% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.45% 89.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.33% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.10% 95.89%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.06% 97.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.99% 94.33%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 83.97% 94.55%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.91% 85.14%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.59% 94.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.92% 91.11%
CHEMBL2474 P53582 Methionine aminopeptidase 1 82.68% 97.09%
CHEMBL3468 P55210 Caspase-7 82.49% 95.68%
CHEMBL228 P31645 Serotonin transporter 81.65% 95.51%
CHEMBL1781 P11387 DNA topoisomerase I 81.59% 97.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.84% 97.09%
CHEMBL4633 P22001 Voltage-gated potassium channel subunit Kv1.3 80.48% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 80.23% 98.59%

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 139583480
LOTUS LTS0199163
wikiData Q105170920