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Microginin 713

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 ee48dccd-19cf-414e-9c6e-4cf758101e30
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3-amino-2-hydroxydecanoyl)amino]propanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H55N5O9/c1-6-7-8-9-10-11-28(38)32(45)35(48)39-23(4)33(46)41-31(22(2)3)36(49)42(5)30(21-25-14-18-27(44)19-15-25)34(47)40-29(37(50)51)20-24-12-16-26(43)17-13-24/h12-19,22-23,28-32,43-45H,6-11,20-21,38H2,1-5H3,(H,39,48)(H,40,47)(H,41,46)(H,50,51)/t23-,28?,29-,30-,31-,32?/m0/s1
InChI Key KPCUJSJUCHBAJR-UIDDANAXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C37H55N5O9
Molecular Weight 713.90 g/mol
Exact Mass 713.39997835 g/mol
Topological Polar Surface Area (TPSA) 232.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.97
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 21

Synonyms

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Microginin
DTXSID501046280

2D Structure

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2D Structure of Microginin 713

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6734 67.34%
Caco-2 - 0.8733 87.33%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6161 61.61%
OATP2B1 inhibitior + 0.5673 56.73%
OATP1B1 inhibitior + 0.8811 88.11%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.7147 71.47%
P-glycoprotein inhibitior + 0.7278 72.78%
P-glycoprotein substrate + 0.8340 83.40%
CYP3A4 substrate + 0.6469 64.69%
CYP2C9 substrate - 0.6034 60.34%
CYP2D6 substrate - 0.7715 77.15%
CYP3A4 inhibition + 0.7191 71.91%
CYP2C9 inhibition - 0.7790 77.90%
CYP2C19 inhibition - 0.7568 75.68%
CYP2D6 inhibition - 0.8494 84.94%
CYP1A2 inhibition - 0.8927 89.27%
CYP2C8 inhibition - 0.5597 55.97%
CYP inhibitory promiscuity - 0.8760 87.60%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6658 66.58%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9206 92.06%
Skin irritation - 0.8004 80.04%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7210 72.10%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8788 87.88%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6968 69.68%
Acute Oral Toxicity (c) III 0.7036 70.36%
Estrogen receptor binding + 0.8239 82.39%
Androgen receptor binding + 0.7514 75.14%
Thyroid receptor binding + 0.5488 54.88%
Glucocorticoid receptor binding + 0.6590 65.90%
Aromatase binding - 0.4879 48.79%
PPAR gamma + 0.7332 73.32%
Honey bee toxicity - 0.8899 88.99%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5165 51.65%
Fish aquatic toxicity + 0.9868 98.68%

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 99.87% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.33% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.48% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.19% 93.67%
CHEMBL3837 P07711 Cathepsin L 96.92% 96.61%
CHEMBL230 P35354 Cyclooxygenase-2 96.74% 89.63%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.22% 93.56%
CHEMBL236 P41143 Delta opioid receptor 95.71% 99.35%
CHEMBL2514 O95665 Neurotensin receptor 2 95.70% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 95.13% 90.20%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.11% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.93% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.39% 90.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.37% 92.86%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.42% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.18% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.61% 93.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.34% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.72% 97.23%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.47% 92.29%
CHEMBL221 P23219 Cyclooxygenase-1 88.15% 90.17%
CHEMBL3308 P55212 Caspase-6 87.34% 97.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.51% 94.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.47% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 86.31% 94.73%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.86% 96.37%
CHEMBL249 P25103 Neurokinin 1 receptor 85.10% 99.17%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.93% 95.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.61% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.27% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.10% 95.50%
CHEMBL268 P43235 Cathepsin K 82.87% 96.85%
CHEMBL340 P08684 Cytochrome P450 3A4 81.61% 91.19%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.07% 91.81%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.47% 91.11%
CHEMBL1907 P15144 Aminopeptidase N 80.05% 93.31%

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 139587209
LOTUS LTS0197024
wikiData Q77560440