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Malyngamide O

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 c429a77f-a1fe-45a6-be4c-654858fb5b1c
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name methyl (2E,5Z)-6-chloro-3-methoxy-5-[[[(E,7S)-7-methoxytetradec-4-enoyl]-methylamino]methyl]hexa-2,5-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H42ClNO5/c1-6-7-8-9-11-14-22(30-3)15-12-10-13-16-24(28)27(2)20-21(19-26)17-23(31-4)18-25(29)32-5/h10,12,18-19,22H,6-9,11,13-17,20H2,1-5H3/b12-10+,21-19-,23-18+/t22-/m0/s1
InChI Key APYMXRPHYRRJTM-ZWUHNMOSSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C25H42ClNO5
Molecular Weight 472.10 g/mol
Exact Mass 471.2751511 g/mol
Topological Polar Surface Area (TPSA) 65.10 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.76
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 18

Synonyms

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DTXSID901046494
methyl (2E,5Z)-6-chloro-3-methoxy-5-((((E,7S)-7-methoxytetradec-4-enoyl)-methylamino)methyl)hexa-2,5-dienoate
methyl (2E,5Z)-6-chloro-3-methoxy-5-[[[(E,7S)-7-methoxytetradec-4-enoyl]-methylamino]methyl]hexa-2,5-dienoate
RefChem:155524
DTXCID601528320
298184-52-8
CHEMBL485986

2D Structure

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2D Structure of Malyngamide O

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9581 95.81%
Caco-2 - 0.5187 51.87%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6906 69.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8498 84.98%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9707 97.07%
P-glycoprotein inhibitior + 0.8158 81.58%
P-glycoprotein substrate - 0.5137 51.37%
CYP3A4 substrate + 0.6893 68.93%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate - 0.8828 88.28%
CYP3A4 inhibition - 0.7305 73.05%
CYP2C9 inhibition - 0.8181 81.81%
CYP2C19 inhibition - 0.5953 59.53%
CYP2D6 inhibition - 0.8863 88.63%
CYP1A2 inhibition - 0.6861 68.61%
CYP2C8 inhibition - 0.6902 69.02%
CYP inhibitory promiscuity - 0.8386 83.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6017 60.17%
Carcinogenicity (trinary) Non-required 0.5456 54.56%
Eye corrosion - 0.9608 96.08%
Eye irritation - 0.9521 95.21%
Skin irritation - 0.7717 77.17%
Skin corrosion - 0.9195 91.95%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8506 85.06%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8389 83.89%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.7333 73.33%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.7830 78.30%
Acute Oral Toxicity (c) III 0.5549 55.49%
Estrogen receptor binding + 0.6529 65.29%
Androgen receptor binding + 0.5929 59.29%
Thyroid receptor binding - 0.5342 53.42%
Glucocorticoid receptor binding + 0.7492 74.92%
Aromatase binding + 0.5346 53.46%
PPAR gamma + 0.5769 57.69%
Honey bee toxicity - 0.7786 77.86%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.7323 73.23%
Fish aquatic toxicity + 0.8879 88.79%

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
CHEMBL240 Q12809 HERG 98.73% 89.76%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.63% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.95% 83.82%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.31% 97.29%
CHEMBL2581 P07339 Cathepsin D 91.39% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 91.00% 89.63%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.91% 95.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.79% 96.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.63% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.57% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.44% 94.33%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 88.17% 96.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.33% 98.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.25% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.56% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.53% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 86.52% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.14% 92.08%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.06% 91.81%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.22% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.65% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 84.02% 92.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.88% 100.00%
CHEMBL2664 P23526 Adenosylhomocysteinase 82.47% 86.67%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.18% 97.50%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 81.96% 97.34%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.38% 90.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.08% 96.61%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.07% 92.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.88% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.43% 91.11%

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 10027764
LOTUS LTS0009143
wikiData Q104916628