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Microginin 478

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 d94de859-6d1f-4259-b510-76488166093e
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H63N5O9/c1-9-10-11-12-13-14-31(42-6)36(49)38(51)44-34(25(2)3)39(52)46(8)35(26(4)5)40(53)45(7)33(24-28-17-21-30(48)22-18-28)37(50)43-32(41(54)55)23-27-15-19-29(47)20-16-27/h15-22,25-26,31-36,42,47-49H,9-14,23-24H2,1-8H3,(H,43,50)(H,44,51)(H,54,55)/t31-,32-,33-,34-,35-,36-/m0/s1
InChI Key ZMXDUWZRGQQFIH-NGTAMTFRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C41H63N5O9
Molecular Weight 770.00 g/mol
Exact Mass 769.46257860 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.21
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Microginin 478

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6450 64.50%
Caco-2 - 0.8695 86.95%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7288 72.88%
OATP2B1 inhibitior - 0.5695 56.95%
OATP1B1 inhibitior + 0.8451 84.51%
OATP1B3 inhibitior + 0.9162 91.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.7924 79.24%
P-glycoprotein inhibitior + 0.7353 73.53%
P-glycoprotein substrate + 0.8099 80.99%
CYP3A4 substrate + 0.6676 66.76%
CYP2C9 substrate - 0.5991 59.91%
CYP2D6 substrate - 0.7473 74.73%
CYP3A4 inhibition + 0.7022 70.22%
CYP2C9 inhibition - 0.7469 74.69%
CYP2C19 inhibition - 0.7477 74.77%
CYP2D6 inhibition - 0.8460 84.60%
CYP1A2 inhibition - 0.9056 90.56%
CYP2C8 inhibition + 0.5253 52.53%
CYP inhibitory promiscuity - 0.8236 82.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6827 68.27%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.8030 80.30%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3801 38.01%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation - 0.8855 88.55%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5181 51.81%
Acute Oral Toxicity (c) III 0.7058 70.58%
Estrogen receptor binding + 0.8288 82.88%
Androgen receptor binding + 0.7108 71.08%
Thyroid receptor binding + 0.5571 55.71%
Glucocorticoid receptor binding + 0.6653 66.53%
Aromatase binding + 0.5317 53.17%
PPAR gamma + 0.7473 74.73%
Honey bee toxicity - 0.8458 84.58%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5575 55.75%
Fish aquatic toxicity + 0.9911 99.11%

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 99.92% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.48% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.54% 96.09%
CHEMBL3837 P07711 Cathepsin L 96.50% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.02% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 94.22% 100.00%
CHEMBL4072 P07858 Cathepsin B 93.03% 93.67%
CHEMBL1255126 O15151 Protein Mdm4 92.17% 90.20%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.65% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.48% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.71% 92.86%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.05% 95.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.09% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.17% 95.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.10% 92.08%
CHEMBL256 P0DMS8 Adenosine A3 receptor 88.06% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.02% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.00% 92.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.86% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.83% 94.45%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.31% 96.37%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.13% 93.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.05% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.72% 95.50%
CHEMBL236 P41143 Delta opioid receptor 86.58% 99.35%
CHEMBL268 P43235 Cathepsin K 85.90% 96.85%
CHEMBL3401 O75469 Pregnane X receptor 85.28% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 84.74% 90.17%
CHEMBL1944 P08473 Neprilysin 84.24% 92.63%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.05% 89.33%
CHEMBL3891 P07384 Calpain 1 83.46% 93.04%
CHEMBL4040 P28482 MAP kinase ERK2 82.76% 83.82%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.50% 97.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.57% 93.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.46% 96.90%
CHEMBL3308 P55212 Caspase-6 81.17% 97.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.15% 85.11%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.03% 82.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.07% 90.08%

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 10373011
LOTUS LTS0059612
wikiData Q77425447