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Malyngamide C

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 e8fe6897-f72f-4f88-8dbe-93f800dd0e44
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H38ClNO5/c1-3-4-5-6-8-11-19(30-2)12-9-7-10-13-22(29)26-17-18(16-25)24-21(28)15-14-20(27)23(24)31-24/h7,9,16,19-20,23,27H,3-6,8,10-15,17H2,1-2H3,(H,26,29)/b9-7+,18-16-/t19-,20-,23-,24+/m0/s1
InChI Key WXDBUBIFYCCNLE-NSCMQRKRSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C24H38ClNO5
Molecular Weight 456.00 g/mol
Exact Mass 455.2438510 g/mol
Topological Polar Surface Area (TPSA) 88.20 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 15

Synonyms

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DTXSID801236367
(E,7S)-N-((Z)-3-chloro-2-((1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo(4.1.0)heptan-1-yl)prop-2-enyl)-7-methoxytetradec-4-enamide
(E,7S)-N-[(Z)-3-Chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide
RefChem:925248
DTXCID501667539
Malyngamide-c
Malngamide C
D7W9Q3DX6Y
70622-52-5
(4E,7S)-N-((2Z)-3-Chloro-2-((1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo(4.1.0)hept-1-yl)-2-propen-1-yl)-7-methoxy-4-tetradecenamide
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Malyngamide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9808 98.08%
Caco-2 - 0.7631 76.31%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6683 66.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8472 84.72%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6541 65.41%
BSEP inhibitior + 0.5546 55.46%
P-glycoprotein inhibitior + 0.6451 64.51%
P-glycoprotein substrate + 0.5824 58.24%
CYP3A4 substrate + 0.6849 68.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8387 83.87%
CYP3A4 inhibition - 0.6469 64.69%
CYP2C9 inhibition - 0.7877 78.77%
CYP2C19 inhibition - 0.7830 78.30%
CYP2D6 inhibition - 0.8504 85.04%
CYP1A2 inhibition - 0.7391 73.91%
CYP2C8 inhibition + 0.5204 52.04%
CYP inhibitory promiscuity - 0.9169 91.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7744 77.44%
Carcinogenicity (trinary) Non-required 0.5730 57.30%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9563 95.63%
Skin irritation - 0.7347 73.47%
Skin corrosion - 0.9246 92.46%
Ames mutagenesis - 0.7219 72.19%
Human Ether-a-go-go-Related Gene inhibition + 0.7400 74.00%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5821 58.21%
skin sensitisation - 0.8204 82.04%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6278 62.78%
Acute Oral Toxicity (c) III 0.5518 55.18%
Estrogen receptor binding + 0.7850 78.50%
Androgen receptor binding + 0.5677 56.77%
Thyroid receptor binding + 0.5357 53.57%
Glucocorticoid receptor binding + 0.6649 66.49%
Aromatase binding + 0.5793 57.93%
PPAR gamma + 0.5710 57.10%
Honey bee toxicity - 0.8555 85.55%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7524 75.24%
Fish aquatic toxicity + 0.8044 80.44%

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 99.51% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.20% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.01% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.38% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.68% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.75% 96.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.74% 95.71%
CHEMBL299 P17252 Protein kinase C alpha 93.43% 98.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.95% 92.88%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.89% 97.29%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.76% 94.66%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 91.71% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 90.63% 92.50%
CHEMBL2664 P23526 Adenosylhomocysteinase 90.44% 86.67%
CHEMBL2996 Q05655 Protein kinase C delta 90.10% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.74% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.56% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.57% 99.23%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.39% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.54% 93.56%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 86.29% 96.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.09% 95.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.61% 95.36%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.60% 91.81%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.73% 92.62%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 83.62% 96.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.45% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.40% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.12% 95.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.04% 92.86%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.59% 89.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.65% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 81.57% 91.19%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.92% 97.50%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.21% 85.30%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.11% 90.08%

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 20847479
LOTUS LTS0206434
wikiData Q105314526