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Malyngamide H

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 37d39666-7f53-4d58-9021-46d02b634752
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name (E,7S)-7-methoxy-N-[3-[(1R,6R)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-enyl]tetradec-4-enamide
SMILES (Canonical) CCCCCCCC(CC=CCCC(=O)NCCC(=C)C12C(O1)CC=C(C2=O)C)OC
SMILES (Isomeric) CCCCCCC[C@@H](C/C=C/CCC(=O)NCCC(=C)[C@]12[C@H](O1)CC=C(C2=O)C)OC
InChI InChI=1S/C26H41NO4/c1-5-6-7-8-10-13-22(30-4)14-11-9-12-15-24(28)27-19-18-21(3)26-23(31-26)17-16-20(2)25(26)29/h9,11,16,22-23H,3,5-8,10,12-15,17-19H2,1-2,4H3,(H,27,28)/b11-9+/t22-,23+,26+/m0/s1
InChI Key MNBBBIJBVPWYSD-AIIVTHQSSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C26H41NO4
Molecular Weight 431.60 g/mol
Exact Mass 431.30355879 g/mol
Topological Polar Surface Area (TPSA) 67.90 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.21
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 16

Synonyms

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(E,7S)-7-methoxy-N-[3-[(1R,6R)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-enyl]tetradec-4-enamide
165337-92-8
CHEMBL470136
CHEBI:188044
DTXSID701046105

2D Structure

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2D Structure of Malyngamide H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9850 98.50%
Caco-2 - 0.7152 71.52%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5156 51.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8469 84.69%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.6422 64.22%
P-glycoprotein inhibitior + 0.7109 71.09%
P-glycoprotein substrate + 0.6766 67.66%
CYP3A4 substrate + 0.6844 68.44%
CYP2C9 substrate - 0.8167 81.67%
CYP2D6 substrate - 0.8799 87.99%
CYP3A4 inhibition + 0.6485 64.85%
CYP2C9 inhibition - 0.7413 74.13%
CYP2C19 inhibition - 0.7371 73.71%
CYP2D6 inhibition - 0.8748 87.48%
CYP1A2 inhibition - 0.6956 69.56%
CYP2C8 inhibition + 0.5210 52.10%
CYP inhibitory promiscuity - 0.8714 87.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8543 85.43%
Carcinogenicity (trinary) Non-required 0.6275 62.75%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9391 93.91%
Skin irritation - 0.7289 72.89%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4628 46.28%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.5656 56.56%
skin sensitisation - 0.8108 81.08%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6506 65.06%
Acute Oral Toxicity (c) III 0.5741 57.41%
Estrogen receptor binding + 0.5851 58.51%
Androgen receptor binding + 0.5339 53.39%
Thyroid receptor binding - 0.5288 52.88%
Glucocorticoid receptor binding + 0.6380 63.80%
Aromatase binding - 0.5770 57.70%
PPAR gamma - 0.5204 52.04%
Honey bee toxicity - 0.8470 84.70%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7669 76.69%
Fish aquatic toxicity + 0.8842 88.42%

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 98.90% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.98% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.74% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.95% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.79% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 93.63% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.15% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.87% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.52% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 92.47% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 91.53% 92.50%
CHEMBL1937 Q92769 Histone deacetylase 2 89.89% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.57% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.36% 90.08%
CHEMBL340 P08684 Cytochrome P450 3A4 88.25% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 88.12% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.17% 97.29%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.99% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.73% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.47% 95.56%
CHEMBL2664 P23526 Adenosylhomocysteinase 86.10% 86.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.22% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.09% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.01% 90.71%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.38% 94.08%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.76% 91.24%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.73% 82.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.63% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.95% 95.71%
CHEMBL5028 O14672 ADAM10 80.40% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.31% 96.47%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.02% 97.21%

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 10025771
LOTUS LTS0131269
wikiData Q105168246