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Malyngamide W

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 4403fa2a-e907-490e-913a-b0a8bdae0dc2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (E,7S)-N-[2-[(4R,5R)-4-hydroxy-5-methyl-6-oxocyclohexen-1-yl]-2-methoxyethyl]-7-methoxydodec-4-enamide
SMILES (Canonical) CCCCCC(CC=CCCC(=O)NCC(C1=CCC(C(C1=O)C)O)OC)OC
SMILES (Isomeric) CCCCC[C@@H](C/C=C/CCC(=O)NCC(C1=CC[C@H]([C@H](C1=O)C)O)OC)OC
InChI InChI=1S/C23H39NO5/c1-5-6-8-11-18(28-3)12-9-7-10-13-22(26)24-16-21(29-4)19-14-15-20(25)17(2)23(19)27/h7,9,14,17-18,20-21,25H,5-6,8,10-13,15-16H2,1-4H3,(H,24,26)/b9-7+/t17-,18+,20-,21?/m1/s1
InChI Key ZECLKHBQXKMZMZ-JEBUHTPESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H39NO5
Molecular Weight 409.60 g/mol
Exact Mass 409.28282334 g/mol
Topological Polar Surface Area (TPSA) 84.90 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 14

Synonyms

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DTXSID201334143
(E,7S)-N-[2-[(4R,5R)-4-Hydroxy-5-methyl-6-oxocyclohexen-1-yl]-2-methoxyethyl]-7-methoxydodec-4-enamide
(E,7S)-N-(2-((4R,5R)-4-hydroxy-5-methyl-6-oxocyclohexen-1-yl)-2-methoxyethyl)-7-methoxydodec-4-enamide
RefChem:155530
DTXCID101763539
(E,7S)-N-((2R)-2-((4R,5R)-4-hydroxy-5-methyl-6-oxocyclohexen-1-yl)-2-methoxyethyl)-7-methoxydodec-4-enamide
485388-83-8
SCHEMBL29885586
CHEBI:206853
(4E,7S)-N-{2-[(4R,5R)-4-hydroxy-5-methyl-6-oxocyclohex-1-en-1-yl]-2-methoxyethyl}-7-methoxydodec-4-enamide

2D Structure

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2D Structure of Malyngamide W

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9856 98.56%
Caco-2 + 0.4918 49.18%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8298 82.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8421 84.21%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6041 60.41%
BSEP inhibitior - 0.6217 62.17%
P-glycoprotein inhibitior + 0.5868 58.68%
P-glycoprotein substrate + 0.5261 52.61%
CYP3A4 substrate + 0.6474 64.74%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8867 88.67%
CYP3A4 inhibition + 0.5395 53.95%
CYP2C9 inhibition - 0.8546 85.46%
CYP2C19 inhibition - 0.8262 82.62%
CYP2D6 inhibition - 0.7321 73.21%
CYP1A2 inhibition - 0.7887 78.87%
CYP2C8 inhibition - 0.7249 72.49%
CYP inhibitory promiscuity - 0.9191 91.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8943 89.43%
Carcinogenicity (trinary) Non-required 0.6547 65.47%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9546 95.46%
Skin irritation - 0.7745 77.45%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8334 83.34%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.5816 58.16%
skin sensitisation - 0.8875 88.75%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6571 65.71%
Acute Oral Toxicity (c) III 0.6086 60.86%
Estrogen receptor binding - 0.5078 50.78%
Androgen receptor binding - 0.5684 56.84%
Thyroid receptor binding + 0.5225 52.25%
Glucocorticoid receptor binding + 0.6484 64.84%
Aromatase binding - 0.5816 58.16%
PPAR gamma - 0.5767 57.67%
Honey bee toxicity - 0.9003 90.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7063 70.63%
Fish aquatic toxicity + 0.7892 78.92%

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
CHEMBL2581 P07339 Cathepsin D 98.63% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.76% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.75% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.01% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.36% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.05% 90.71%
CHEMBL5255 O00206 Toll-like receptor 4 89.92% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.81% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.28% 97.29%
CHEMBL4040 P28482 MAP kinase ERK2 86.57% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.87% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 85.61% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.60% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 85.49% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.39% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.25% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.57% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.45% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.29% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.20% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.54% 96.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.79% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.68% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.48% 89.00%
CHEMBL240 Q12809 HERG 80.11% 89.76%

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 11015086
LOTUS LTS0224339
wikiData Q77515585