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Malyngamide 2

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 e2b427f4-1241-49b0-ac46-2e42a803cb95
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
IUPAC Name (E,7S)-N-[(E)-3-chloro-2-[(1S,2R,3R,5R)-2,3,5-trihydroxy-2-methyl-6-oxocyclohexyl]prop-2-enyl]-7-methoxytetradec-4-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H42ClNO6/c1-4-5-6-7-9-12-19(33-3)13-10-8-11-14-22(30)27-17-18(16-26)23-24(31)20(28)15-21(29)25(23,2)32/h8,10,16,19-21,23,28-29,32H,4-7,9,11-15,17H2,1-3H3,(H,27,30)/b10-8+,18-16-/t19-,20+,21+,23+,25-/m0/s1
InChI Key OEGLIHPBLJQCGW-DRBFKITJSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C25H42ClNO6
Molecular Weight 488.10 g/mol
Exact Mass 487.2700658 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.39
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 15

Synonyms

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CHEBI:70161
CHEMBL1669189
DTXSID401047285
Q27138503

2D Structure

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2D Structure of Malyngamide 2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9469 94.69%
Caco-2 - 0.8098 80.98%
Blood Brain Barrier + 0.6399 63.99%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8274 82.74%
OATP2B1 inhibitior - 0.5719 57.19%
OATP1B1 inhibitior + 0.8340 83.40%
OATP1B3 inhibitior + 0.9180 91.80%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6108 61.08%
BSEP inhibitior + 0.7180 71.80%
P-glycoprotein inhibitior - 0.4848 48.48%
P-glycoprotein substrate + 0.6102 61.02%
CYP3A4 substrate + 0.6956 69.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8655 86.55%
CYP3A4 inhibition - 0.5811 58.11%
CYP2C9 inhibition - 0.7385 73.85%
CYP2C19 inhibition - 0.7337 73.37%
CYP2D6 inhibition - 0.7749 77.49%
CYP1A2 inhibition - 0.7172 71.72%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9068 90.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8125 81.25%
Carcinogenicity (trinary) Non-required 0.6537 65.37%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9514 95.14%
Skin irritation - 0.7217 72.17%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7203 72.03%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5083 50.83%
skin sensitisation - 0.8329 83.29%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.4620 46.20%
Acute Oral Toxicity (c) III 0.5842 58.42%
Estrogen receptor binding + 0.6776 67.76%
Androgen receptor binding + 0.5990 59.90%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7219 72.19%
Aromatase binding + 0.5801 58.01%
PPAR gamma + 0.5723 57.23%
Honey bee toxicity - 0.8056 80.56%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.7653 76.53%
Fish aquatic toxicity + 0.8749 87.49%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.96% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.12% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.76% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.91% 91.11%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.29% 95.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.58% 96.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.53% 92.86%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.87% 89.34%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.32% 97.29%
CHEMBL1914 P06276 Butyrylcholinesterase 90.63% 95.00%
CHEMBL5255 O00206 Toll-like receptor 4 90.59% 92.50%
CHEMBL299 P17252 Protein kinase C alpha 89.71% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 88.54% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.70% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.70% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.67% 92.88%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 86.12% 96.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.25% 94.33%
CHEMBL230 P35354 Cyclooxygenase-2 85.14% 89.63%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.97% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.69% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.29% 82.69%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.25% 90.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.02% 96.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.54% 91.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.53% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.47% 96.90%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.38% 97.21%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.22% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.11% 99.23%
CHEMBL4805 Q99572 P2X purinoceptor 7 81.90% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.66% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 81.30% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.09% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.02% 90.71%
CHEMBL2664 P23526 Adenosylhomocysteinase 80.15% 86.67%

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 51354252
LOTUS LTS0060726
wikiData Q27138503