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Microginin 729

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 49d080ee-9fda-4d7a-954c-8b5cbdaf9e66
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H55N5O10/c1-5-6-7-8-9-10-27(38)32(46)35(49)40-29(21-43)33(47)41-31(22(2)3)36(50)42(4)30(20-24-13-17-26(45)18-14-24)34(48)39-28(37(51)52)19-23-11-15-25(44)16-12-23/h11-18,22,27-32,43-46H,5-10,19-21,38H2,1-4H3,(H,39,48)(H,40,49)(H,41,47)(H,51,52)
InChI Key XSFWUQAXHYZUPF-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C37H55N5O10
Molecular Weight 729.90 g/mol
Exact Mass 729.39489297 g/mol
Topological Polar Surface Area (TPSA) 252.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.95
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 22

Synonyms

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DTXSID601319529

2D Structure

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2D Structure of Microginin 729

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7637 76.37%
Caco-2 - 0.8769 87.69%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5545 55.45%
OATP2B1 inhibitior + 0.5658 56.58%
OATP1B1 inhibitior + 0.8723 87.23%
OATP1B3 inhibitior + 0.9197 91.97%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7756 77.56%
P-glycoprotein inhibitior + 0.7252 72.52%
P-glycoprotein substrate + 0.7889 78.89%
CYP3A4 substrate + 0.6481 64.81%
CYP2C9 substrate - 0.6031 60.31%
CYP2D6 substrate - 0.7874 78.74%
CYP3A4 inhibition + 0.7485 74.85%
CYP2C9 inhibition - 0.8131 81.31%
CYP2C19 inhibition - 0.7999 79.99%
CYP2D6 inhibition - 0.7945 79.45%
CYP1A2 inhibition - 0.8952 89.52%
CYP2C8 inhibition + 0.4696 46.96%
CYP inhibitory promiscuity - 0.9247 92.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6673 66.73%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.8039 80.39%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7269 72.69%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6358 63.58%
skin sensitisation - 0.8720 87.20%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6456 64.56%
Acute Oral Toxicity (c) III 0.7162 71.62%
Estrogen receptor binding + 0.8252 82.52%
Androgen receptor binding + 0.7277 72.77%
Thyroid receptor binding + 0.5368 53.68%
Glucocorticoid receptor binding + 0.6382 63.82%
Aromatase binding - 0.4850 48.50%
PPAR gamma + 0.7326 73.26%
Honey bee toxicity - 0.9009 90.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5327 53.27%
Fish aquatic toxicity + 0.9723 97.23%

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 99.86% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.55% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.73% 99.17%
CHEMBL3837 P07711 Cathepsin L 98.57% 96.61%
CHEMBL4072 P07858 Cathepsin B 98.43% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.55% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.27% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.25% 97.29%
CHEMBL1255126 O15151 Protein Mdm4 96.00% 90.20%
CHEMBL2514 O95665 Neurotensin receptor 2 95.97% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.16% 93.10%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.97% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.73% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.67% 90.71%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.24% 92.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.97% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.68% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.52% 100.00%
CHEMBL236 P41143 Delta opioid receptor 88.79% 99.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.79% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.25% 93.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.80% 96.37%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.46% 92.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.80% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 84.67% 94.73%
CHEMBL230 P35354 Cyclooxygenase-2 84.45% 89.63%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.32% 95.50%
CHEMBL268 P43235 Cathepsin K 84.04% 96.85%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.45% 95.64%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.06% 91.81%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.52% 91.11%
CHEMBL4123 P30989 Neurotensin receptor 1 81.87% 96.67%
CHEMBL340 P08684 Cytochrome P450 3A4 81.47% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 81.31% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.11% 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 146684930
LOTUS LTS0221892
wikiData Q104246232