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MC-NfkR

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 d691976e-fc6d-4928-af57-279d73115f29
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(2-formamidophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H73N11O14/c1-29(25-30(2)43(79-8)26-35-15-10-9-11-16-35)20-21-37-31(3)46(69)62-40(52(75)76)22-23-44(68)65(7)34(6)49(72)59-33(5)48(71)63-41(27-42(67)36-17-12-13-18-38(36)58-28-66)51(74)64-45(53(77)78)32(4)47(70)61-39(50(73)60-37)19-14-24-57-54(55)56/h9-13,15-18,20-21,25,28,30-33,37,39-41,43,45H,6,14,19,22-24,26-27H2,1-5,7-8H3,(H,58,66)(H,59,72)(H,60,73)(H,61,70)(H,62,69)(H,63,71)(H,64,74)(H,75,76)(H,77,78)(H4,55,56,57)/b21-20+,29-25+/t30-,31-,32-,33+,37-,39-,40+,41-,43-,45+/m0/s1
InChI Key SFEHDORCXZBIOU-CFJCUTGNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C54H73N11O14
Molecular Weight 1100.20 g/mol
Exact Mass 1099.53384604 g/mol
Topological Polar Surface Area (TPSA) 389.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.41
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 18

Synonyms

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MC-NfkR (oxidised W)
RefChem:156070
15-(3-((diaminomethylene)amino)propyl)-8-(2-(2-formamidophenyl)-2-oxoethyl)-18-((1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
CHEBI:214092
DTXSID101334152
NS00114657
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(2-ormamidophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
(5R,8S,11R,12S,15S,18S,19S,22R)-15-{3-[(Diaminomethylidene)amino]propyl}-8-[2-(2-formamidophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

2D Structure

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2D Structure of MC-NfkR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7681 76.81%
Caco-2 - 0.8640 86.40%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6136 61.36%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.8075 80.75%
OATP1B3 inhibitior + 0.9277 92.77%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9329 93.29%
P-glycoprotein inhibitior + 0.7457 74.57%
P-glycoprotein substrate + 0.8666 86.66%
CYP3A4 substrate + 0.7428 74.28%
CYP2C9 substrate - 0.7960 79.60%
CYP2D6 substrate - 0.8758 87.58%
CYP3A4 inhibition - 0.5920 59.20%
CYP2C9 inhibition - 0.7353 73.53%
CYP2C19 inhibition - 0.7274 72.74%
CYP2D6 inhibition - 0.8738 87.38%
CYP1A2 inhibition - 0.7629 76.29%
CYP2C8 inhibition + 0.8187 81.87%
CYP inhibitory promiscuity - 0.9038 90.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5968 59.68%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.8985 89.85%
Skin irritation - 0.7621 76.21%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7438 74.38%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5764 57.64%
skin sensitisation - 0.8420 84.20%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4714 47.14%
Acute Oral Toxicity (c) I 0.4349 43.49%
Estrogen receptor binding + 0.7085 70.85%
Androgen receptor binding + 0.7535 75.35%
Thyroid receptor binding + 0.6863 68.63%
Glucocorticoid receptor binding + 0.6998 69.98%
Aromatase binding + 0.6746 67.46%
PPAR gamma + 0.7856 78.56%
Honey bee toxicity - 0.6454 64.54%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9357 93.57%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.99% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.68% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.81% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.20% 95.56%
CHEMBL3837 P07711 Cathepsin L 96.90% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.13% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.11% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.51% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.81% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.67% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.26% 93.00%
CHEMBL2535 P11166 Glucose transporter 90.81% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.70% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.65% 97.64%
CHEMBL1255126 O15151 Protein Mdm4 89.27% 90.20%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.30% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.62% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 86.00% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.46% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.54% 93.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.49% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.29% 91.71%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 82.05% 95.42%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.97% 85.83%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.75% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.61% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.32% 97.14%

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 146683829
LOTUS LTS0202073
wikiData Q104246727