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MC-NfkAba

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 87cd1273-155a-4052-ae57-0671879eb731
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-ethyl-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) CCC1C(=O)NC(C(C(=O)NC(CCC(=O)N(C(=C)C(=O)NC(C(=O)NC(C(=O)NC(C(C(=O)N1)C)C(=O)O)CC(=O)C2=CC=CC=C2NC=O)C)C)C(=O)O)C)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C
SMILES (Isomeric) CC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N1)C)C(=O)O)CC(=O)C2=CC=CC=C2NC=O)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI InChI=1S/C52H68N8O14/c1-10-36-49(68)56-37(21-20-28(2)24-29(3)42(74-9)25-34-16-12-11-13-17-34)30(4)45(64)57-39(51(70)71)22-23-43(63)60(8)33(7)48(67)54-32(6)47(66)58-40(26-41(62)35-18-14-15-19-38(35)53-27-61)50(69)59-44(52(72)73)31(5)46(65)55-36/h11-21,24,27,29-32,36-37,39-40,42,44H,7,10,22-23,25-26H2,1-6,8-9H3,(H,53,61)(H,54,67)(H,55,65)(H,56,68)(H,57,64)(H,58,66)(H,59,69)(H,70,71)(H,72,73)/b21-20+,28-24+/t29-,30-,31-,32+,36-,37-,39+,40-,42-,44+/m0/s1
InChI Key USXZNWBTSVNVRL-NHEVINJRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C52H68N8O14
Molecular Weight 1029.10 g/mol
Exact Mass 1028.48549887 g/mol
Topological Polar Surface Area (TPSA) 325.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 1.77
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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DTXSID701334774

2D Structure

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2D Structure of MC-NfkAba

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5914 59.14%
Caco-2 - 0.8628 86.28%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6393 63.93%
OATP2B1 inhibitior - 0.5781 57.81%
OATP1B1 inhibitior + 0.8087 80.87%
OATP1B3 inhibitior + 0.9095 90.95%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9539 95.39%
BSEP inhibitior + 0.9438 94.38%
P-glycoprotein inhibitior + 0.7482 74.82%
P-glycoprotein substrate + 0.8465 84.65%
CYP3A4 substrate + 0.7310 73.10%
CYP2C9 substrate - 0.7954 79.54%
CYP2D6 substrate - 0.8839 88.39%
CYP3A4 inhibition + 0.8017 80.17%
CYP2C9 inhibition - 0.7023 70.23%
CYP2C19 inhibition - 0.6944 69.44%
CYP2D6 inhibition - 0.8740 87.40%
CYP1A2 inhibition - 0.7592 75.92%
CYP2C8 inhibition + 0.7939 79.39%
CYP inhibitory promiscuity - 0.5738 57.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6034 60.34%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.7767 77.67%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7180 71.80%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.6014 60.14%
skin sensitisation - 0.8694 86.94%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7260 72.60%
Acute Oral Toxicity (c) III 0.6222 62.22%
Estrogen receptor binding + 0.7764 77.64%
Androgen receptor binding + 0.7550 75.50%
Thyroid receptor binding + 0.6273 62.73%
Glucocorticoid receptor binding + 0.6473 64.73%
Aromatase binding + 0.6134 61.34%
PPAR gamma + 0.7764 77.64%
Honey bee toxicity - 0.6440 64.40%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9713 97.13%

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 99.93% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.11% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.39% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.45% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 95.11% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.74% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.49% 97.64%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.32% 91.71%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.77% 92.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.52% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.09% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.87% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.48% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.80% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.78% 99.17%
CHEMBL2535 P11166 Glucose transporter 85.95% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.88% 96.47%
CHEMBL3837 P07711 Cathepsin L 85.68% 96.61%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.66% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.24% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.20% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.88% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.41% 93.03%

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 146683826
LOTUS LTS0225657
wikiData Q104246646