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Microginin 511

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 de8b473e-ae60-4cc0-8731-18125d34164e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H41N3O6S/c1-4-5-6-7-8-9-19(26)22(30)24(32)28(2)21(14-15-35-3)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-/m0/s1
InChI Key XYXASPCRONZBJP-CMOCDZPBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C25H41N3O6S
Molecular Weight 511.70 g/mol
Exact Mass 511.27160721 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.13
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 17

Synonyms

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DTXSID501319540

2D Structure

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2D Structure of Microginin 511

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6617 66.17%
Caco-2 - 0.8371 83.71%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6526 65.26%
OATP2B1 inhibitior - 0.7202 72.02%
OATP1B1 inhibitior + 0.8368 83.68%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7030 70.30%
P-glycoprotein inhibitior - 0.4356 43.56%
P-glycoprotein substrate + 0.7308 73.08%
CYP3A4 substrate + 0.6393 63.93%
CYP2C9 substrate - 0.6171 61.71%
CYP2D6 substrate - 0.7799 77.99%
CYP3A4 inhibition - 0.6221 62.21%
CYP2C9 inhibition - 0.8729 87.29%
CYP2C19 inhibition - 0.8594 85.94%
CYP2D6 inhibition - 0.8630 86.30%
CYP1A2 inhibition - 0.8888 88.88%
CYP2C8 inhibition + 0.5221 52.21%
CYP inhibitory promiscuity - 0.9853 98.53%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6668 66.68%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9660 96.60%
Skin irritation - 0.7982 79.82%
Skin corrosion - 0.9343 93.43%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3703 37.03%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6198 61.98%
skin sensitisation - 0.8680 86.80%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7427 74.27%
Acute Oral Toxicity (c) III 0.6979 69.79%
Estrogen receptor binding + 0.6404 64.04%
Androgen receptor binding + 0.6776 67.76%
Thyroid receptor binding - 0.5687 56.87%
Glucocorticoid receptor binding + 0.6065 60.65%
Aromatase binding - 0.5261 52.61%
PPAR gamma + 0.5753 57.53%
Honey bee toxicity - 0.8499 84.99%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6249 62.49%
Fish aquatic toxicity + 0.9529 95.29%

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 99.72% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.90% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 97.47% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.40% 93.56%
CHEMBL1255126 O15151 Protein Mdm4 96.40% 90.20%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.69% 92.29%
CHEMBL2514 O95665 Neurotensin receptor 2 94.14% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 92.51% 90.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.91% 97.29%
CHEMBL236 P41143 Delta opioid receptor 89.66% 99.35%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.59% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.20% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.58% 90.71%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.52% 91.81%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.39% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.27% 95.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.94% 92.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.78% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 85.46% 89.63%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.06% 96.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.09% 93.10%
CHEMBL3401 O75469 Pregnane X receptor 83.70% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 83.64% 91.19%
CHEMBL3891 P07384 Calpain 1 83.34% 93.04%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.23% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.95% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.62% 92.86%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.86% 96.37%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.17% 95.89%

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 139589897
LOTUS LTS0132635
wikiData Q104887580