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MC-NfkA

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 3326befc-a34c-443a-bcbf-a87b9f50feed
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-formamidophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical) CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(=O)C2=CC=CC=C2NC=O)C(=O)O)C)C)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C
SMILES (Isomeric) C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(=O)C2=CC=CC=C2NC=O)C(=O)O)C)C)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI InChI=1S/C51H66N8O14/c1-27(23-28(2)41(73-9)24-34-15-11-10-12-16-34)19-20-36-29(3)44(63)56-38(50(69)70)21-22-42(62)59(8)33(7)48(67)54-32(6)47(66)57-39(25-40(61)35-17-13-14-18-37(35)52-26-60)49(68)58-43(51(71)72)30(4)45(64)53-31(5)46(65)55-36/h10-20,23,26,28-32,36,38-39,41,43H,7,21-22,24-25H2,1-6,8-9H3,(H,52,60)(H,53,64)(H,54,67)(H,55,65)(H,56,63)(H,57,66)(H,58,68)(H,69,70)(H,71,72)/b20-19+,27-23+/t28-,29-,30-,31-,32+,36-,38+,39-,41-,43+/m0/s1
InChI Key PLRHHYYFAQRVST-DJNDZUCYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C51H66N8O14
Molecular Weight 1015.10 g/mol
Exact Mass 1014.46984881 g/mol
Topological Polar Surface Area (TPSA) 325.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.38
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

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DTXSID401047528

2D Structure

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2D Structure of MC-NfkA

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7434 74.34%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6259 62.59%
OATP2B1 inhibitior - 0.5778 57.78%
OATP1B1 inhibitior + 0.8151 81.51%
OATP1B3 inhibitior + 0.9085 90.85%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9539 95.39%
BSEP inhibitior + 0.9351 93.51%
P-glycoprotein inhibitior + 0.7484 74.84%
P-glycoprotein substrate + 0.8413 84.13%
CYP3A4 substrate + 0.7301 73.01%
CYP2C9 substrate - 0.7954 79.54%
CYP2D6 substrate - 0.8839 88.39%
CYP3A4 inhibition + 0.8061 80.61%
CYP2C9 inhibition - 0.7177 71.77%
CYP2C19 inhibition - 0.7175 71.75%
CYP2D6 inhibition - 0.8876 88.76%
CYP1A2 inhibition - 0.7746 77.46%
CYP2C8 inhibition + 0.7732 77.32%
CYP inhibitory promiscuity - 0.6057 60.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6028 60.28%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.7768 77.68%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7395 73.95%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5764 57.64%
skin sensitisation - 0.8734 87.34%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6522 65.22%
Acute Oral Toxicity (c) III 0.6118 61.18%
Estrogen receptor binding + 0.7883 78.83%
Androgen receptor binding + 0.7545 75.45%
Thyroid receptor binding + 0.6261 62.61%
Glucocorticoid receptor binding + 0.6477 64.77%
Aromatase binding + 0.5983 59.83%
PPAR gamma + 0.7713 77.13%
Honey bee toxicity - 0.6507 65.07%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9613 96.13%

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 99.97% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.95% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.37% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.68% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 91.23% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.86% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.61% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.97% 97.64%
CHEMBL3837 P07711 Cathepsin L 88.09% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.07% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.84% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.73% 85.14%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.67% 92.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.67% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.96% 91.71%
CHEMBL2535 P11166 Glucose transporter 86.59% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.12% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.99% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.99% 99.23%
CHEMBL1255126 O15151 Protein Mdm4 82.99% 90.20%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.30% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 81.55% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.45% 93.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.43% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.92% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.70% 90.71%

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 155802270
LOTUS LTS0136650
wikiData Q104246625