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Microginin 527

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 4dd2d73b-8f88-4034-be86-0154eb756e5c
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-methylsulfinylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H41N3O7S/c1-4-5-6-7-8-9-19(26)22(30)24(32)28(2)21(14-15-36(3)35)23(31)27-20(25(33)34)16-17-10-12-18(29)13-11-17/h10-13,19-22,29-30H,4-9,14-16,26H2,1-3H3,(H,27,31)(H,33,34)/t19-,20-,21-,22-,36?/m0/s1
InChI Key VUIHOFONJHXOQE-ZPPOLDLBSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C25H41N3O7S
Molecular Weight 527.70 g/mol
Exact Mass 527.26652183 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP -0.60
Atomic LogP (AlogP) 1.15
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 17

Synonyms

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CHEMBL4161811
1135249-50-1
microginin 527 revised
MLS000728303
DTXSID601015482
BDBM50286655
AKOS040748916
SMR000453595
J-002981

2D Structure

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2D Structure of Microginin 527

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8037 80.37%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5362 53.62%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8755 87.55%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6848 68.48%
P-glycoprotein inhibitior - 0.4482 44.82%
P-glycoprotein substrate + 0.7284 72.84%
CYP3A4 substrate + 0.6430 64.30%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.7723 77.23%
CYP3A4 inhibition - 0.7246 72.46%
CYP2C9 inhibition - 0.8316 83.16%
CYP2C19 inhibition - 0.8253 82.53%
CYP2D6 inhibition - 0.8348 83.48%
CYP1A2 inhibition - 0.8311 83.11%
CYP2C8 inhibition + 0.5567 55.67%
CYP inhibitory promiscuity - 0.9899 98.99%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5604 56.04%
Carcinogenicity (trinary) Non-required 0.6547 65.47%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9599 95.99%
Skin irritation - 0.7820 78.20%
Skin corrosion - 0.9238 92.38%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6073 60.73%
skin sensitisation - 0.8440 84.40%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8065 80.65%
Acute Oral Toxicity (c) III 0.6290 62.90%
Estrogen receptor binding + 0.6047 60.47%
Androgen receptor binding + 0.6839 68.39%
Thyroid receptor binding - 0.6163 61.63%
Glucocorticoid receptor binding + 0.5852 58.52%
Aromatase binding - 0.6061 60.61%
PPAR gamma - 0.4887 48.87%
Honey bee toxicity - 0.8749 87.49%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6384 63.84%
Fish aquatic toxicity + 0.9333 93.33%

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 99.82% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.68% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.82% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 97.01% 90.20%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.60% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 93.99% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.88% 92.29%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.24% 97.29%
CHEMBL236 P41143 Delta opioid receptor 91.31% 99.35%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.79% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 90.75% 83.82%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.11% 92.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.88% 96.95%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.88% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.04% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.92% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.45% 91.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.88% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.68% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 87.66% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 86.89% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.79% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.06% 95.50%
CHEMBL3837 P07711 Cathepsin L 84.23% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 84.09% 91.19%
CHEMBL3891 P07384 Calpain 1 83.73% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.57% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.87% 93.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.82% 93.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.08% 92.86%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.16% 96.37%

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 25108825
LOTUS LTS0031733
wikiData Q104246399