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Malyngamide K

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 9c4b9773-c6f8-49cf-a0ee-5b232fd9fa9a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (E,7S)-N-[(E)-3-chloro-2-(6-oxocyclohexen-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide
SMILES (Canonical) CCCCCCCC(CC=CCCC(=O)NCC(=CCl)C1=CCCCC1=O)OC
SMILES (Isomeric) CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/C1=CCCCC1=O)OC
InChI InChI=1S/C24H38ClNO3/c1-3-4-5-6-8-13-21(29-2)14-9-7-10-17-24(28)26-19-20(18-25)22-15-11-12-16-23(22)27/h7,9,15,18,21H,3-6,8,10-14,16-17,19H2,1-2H3,(H,26,28)/b9-7+,20-18-/t21-/m0/s1
InChI Key MFDHYPQDDSVRFS-KLNBHVKMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H38ClNO3
Molecular Weight 424.00 g/mol
Exact Mass 423.2540218 g/mol
Topological Polar Surface Area (TPSA) 55.40 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.01
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 15

Synonyms

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Isomalyngamide K
CHEBI:187855
DTXSID301046660
(E,7S)-N-[(E)-3-chloro-2-(6-oxocyclohexen-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide

2D Structure

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2D Structure of Malyngamide K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5840 58.40%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8403 84.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8543 85.43%
OATP1B3 inhibitior + 0.9441 94.41%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8283 82.83%
P-glycoprotein inhibitior + 0.7457 74.57%
P-glycoprotein substrate - 0.5713 57.13%
CYP3A4 substrate + 0.6293 62.93%
CYP2C9 substrate - 0.7981 79.81%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition + 0.5660 56.60%
CYP2C9 inhibition - 0.7536 75.36%
CYP2C19 inhibition - 0.6946 69.46%
CYP2D6 inhibition - 0.7748 77.48%
CYP1A2 inhibition + 0.5131 51.31%
CYP2C8 inhibition + 0.4754 47.54%
CYP inhibitory promiscuity - 0.7408 74.08%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7725 77.25%
Carcinogenicity (trinary) Non-required 0.6598 65.98%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9386 93.86%
Skin irritation - 0.7699 76.99%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7850 78.50%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8339 83.39%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6010 60.10%
Acute Oral Toxicity (c) III 0.5821 58.21%
Estrogen receptor binding + 0.6938 69.38%
Androgen receptor binding - 0.6978 69.78%
Thyroid receptor binding + 0.5873 58.73%
Glucocorticoid receptor binding + 0.6448 64.48%
Aromatase binding - 0.6101 61.01%
PPAR gamma + 0.5819 58.19%
Honey bee toxicity - 0.8871 88.71%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7778 77.78%
Fish aquatic toxicity + 0.9127 91.27%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.47% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.40% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.84% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.54% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.84% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 91.37% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.35% 95.56%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 88.34% 96.25%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.90% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.61% 89.34%
CHEMBL4040 P28482 MAP kinase ERK2 87.01% 83.82%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.36% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.38% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.16% 91.81%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 84.94% 90.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.18% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.49% 90.71%
CHEMBL2664 P23526 Adenosylhomocysteinase 83.28% 86.67%
CHEMBL3401 O75469 Pregnane X receptor 82.98% 94.73%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 82.89% 94.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.83% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.72% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.26% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.84% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.49% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 80.28% 97.00%

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.
There are no matching plants.

Cross-Links

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PubChem 23425222
LOTUS LTS0171559
wikiData Q75064549