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Malyngamide T

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 cf423ff4-8d8f-4f97-bace-2dda6498a18c
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name (E,7S)-N-[(E)-3-chloro-2-[(4-methoxy-6-oxopyran-2-yl)methyl]prop-2-enyl]-7-methoxytetradec-4-enamide
SMILES (Canonical) CCCCCCCC(CC=CCCC(=O)NCC(=CCl)CC1=CC(=CC(=O)O1)OC)OC
SMILES (Isomeric) CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/CC1=CC(=CC(=O)O1)OC)OC
InChI InChI=1S/C25H38ClNO5/c1-4-5-6-7-9-12-21(30-2)13-10-8-11-14-24(28)27-19-20(18-26)15-23-16-22(31-3)17-25(29)32-23/h8,10,16-18,21H,4-7,9,11-15,19H2,1-3H3,(H,27,28)/b10-8+,20-18+/t21-/m0/s1
InChI Key ABBPFXQJIWUCKF-CXRCMLCDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H38ClNO5
Molecular Weight 468.00 g/mol
Exact Mass 467.2438510 g/mol
Topological Polar Surface Area (TPSA) 73.90 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.53
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 17

Synonyms

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CHEBI:187313
DTXSID001046192
(E,7S)-N-[(E)-3-chloro-2-[(4-methoxy-6-oxopyran-2-yl)methyl]prop-2-enyl]-7-methoxytetradec-4-enamide
(4E)-N-{(2E)-3-chloro-2-[(4-methoxy-2-oxo-2H-pyran-6-yl)methyl]prop-2-en-1-yl}-7-methoxytetradec-4-enamide
4-tetradecenamide, N-[(2E)-3-chloro-2-[(4-methoxy-2-oxo-2H-pyran-6-yl)methyl]-2-propenyl]-7-methoxy-, (4E,7S)-
7-Methoxy-tetradec-4-enoic acid [3-chloro-2-(4-methoxy-6-oxo-6H-pyran-2-ylmethyl)-allyl]-amide
InChI=1/C25H38ClNO5/c1-4-5-6-7-9-12-21(30-2)13-10-8-11-14-24(28)27-19-20(18-26)15-23-16-22(31-3)17-25(29)32-23/h8,10,16-18,21H,4-7,9,11-15,19H2,1-3H3,(H,27,28)/b10-8+,20-18+/t21-/m0/s

2D Structure

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2D Structure of Malyngamide T

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9939 99.39%
Caco-2 - 0.6114 61.14%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6704 67.04%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.8089 80.89%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9037 90.37%
P-glycoprotein inhibitior + 0.7746 77.46%
P-glycoprotein substrate - 0.5333 53.33%
CYP3A4 substrate + 0.6447 64.47%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8646 86.46%
CYP3A4 inhibition + 0.5996 59.96%
CYP2C9 inhibition - 0.7220 72.20%
CYP2C19 inhibition - 0.6060 60.60%
CYP2D6 inhibition - 0.7502 75.02%
CYP1A2 inhibition - 0.5730 57.30%
CYP2C8 inhibition + 0.5451 54.51%
CYP inhibitory promiscuity - 0.6433 64.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7195 71.95%
Carcinogenicity (trinary) Non-required 0.6466 64.66%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9500 95.00%
Skin irritation - 0.7777 77.77%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8884 88.84%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5881 58.81%
skin sensitisation - 0.8448 84.48%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6099 60.99%
Acute Oral Toxicity (c) III 0.6021 60.21%
Estrogen receptor binding + 0.6651 66.51%
Androgen receptor binding + 0.6642 66.42%
Thyroid receptor binding - 0.5314 53.14%
Glucocorticoid receptor binding + 0.7446 74.46%
Aromatase binding + 0.5503 55.03%
PPAR gamma + 0.6808 68.08%
Honey bee toxicity - 0.8823 88.23%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7523 75.23%
Fish aquatic toxicity + 0.9275 92.75%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 99.03% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.65% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.62% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.78% 94.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.90% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 92.57% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.34% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.28% 96.00%
CHEMBL230 P35354 Cyclooxygenase-2 90.14% 89.63%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.49% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.86% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.61% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.44% 97.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.44% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.63% 97.29%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 85.15% 96.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.53% 90.71%
CHEMBL2664 P23526 Adenosylhomocysteinase 84.08% 86.67%
CHEMBL5255 O00206 Toll-like receptor 4 82.83% 92.50%
CHEMBL1781 P11387 DNA topoisomerase I 80.67% 97.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.37% 86.33%

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 643677
LOTUS LTS0228817
wikiData Q77521688