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Microginin 704

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 85d17f72-4bdf-4680-ba58-54bdd3d19bc5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-methylsulfinylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H52N4O9S/c1-5-6-7-8-9-10-27(36)31(41)34(44)39(2)30(19-20-49(4)47)33(43)37-28(21-23-11-15-25(40)16-12-23)32(42)38-29(35(45)46)22-24-13-17-26(48-3)18-14-24/h11-18,27-31,40-41H,5-10,19-22,36H2,1-4H3,(H,37,43)(H,38,42)(H,45,46)/t27-,28-,29-,30-,31-,49?/m0/s1
InChI Key IQSISHQRPPTNJD-FEBNODRBSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52N4O9S
Molecular Weight 704.90 g/mol
Exact Mass 704.34550042 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.88
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 22

Synonyms

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DTXSID301335463
2276593-62-3

2D Structure

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2D Structure of Microginin 704

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8384 83.84%
Caco-2 - 0.8617 86.17%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5066 50.66%
OATP2B1 inhibitior + 0.5692 56.92%
OATP1B1 inhibitior + 0.8670 86.70%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9668 96.68%
P-glycoprotein inhibitior + 0.7322 73.22%
P-glycoprotein substrate + 0.7514 75.14%
CYP3A4 substrate + 0.6857 68.57%
CYP2C9 substrate - 0.8082 80.82%
CYP2D6 substrate - 0.7692 76.92%
CYP3A4 inhibition - 0.5285 52.85%
CYP2C9 inhibition - 0.7863 78.63%
CYP2C19 inhibition - 0.7939 79.39%
CYP2D6 inhibition - 0.7999 79.99%
CYP1A2 inhibition - 0.8292 82.92%
CYP2C8 inhibition + 0.7070 70.70%
CYP inhibitory promiscuity - 0.9622 96.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5604 56.04%
Carcinogenicity (trinary) Non-required 0.6394 63.94%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9248 92.48%
Skin irritation - 0.7816 78.16%
Skin corrosion - 0.9261 92.61%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4562 45.62%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8553 85.53%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7967 79.67%
Acute Oral Toxicity (c) III 0.6377 63.77%
Estrogen receptor binding + 0.8162 81.62%
Androgen receptor binding + 0.7733 77.33%
Thyroid receptor binding + 0.5608 56.08%
Glucocorticoid receptor binding + 0.7070 70.70%
Aromatase binding - 0.4853 48.53%
PPAR gamma + 0.7355 73.55%
Honey bee toxicity - 0.8267 82.67%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5984 59.84%
Fish aquatic toxicity + 0.9814 98.14%

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 99.73% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.36% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.13% 96.09%
CHEMBL3837 P07711 Cathepsin L 97.30% 96.61%
CHEMBL1255126 O15151 Protein Mdm4 96.86% 90.20%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.58% 91.11%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.18% 92.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.65% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.32% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 93.00% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.71% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.57% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.30% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.59% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.13% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 90.71% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.50% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 89.53% 91.19%
CHEMBL1907 P15144 Aminopeptidase N 89.01% 93.31%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.67% 91.81%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.21% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.85% 93.00%
CHEMBL4040 P28482 MAP kinase ERK2 86.98% 83.82%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.64% 100.00%
CHEMBL3891 P07384 Calpain 1 86.20% 93.04%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 85.04% 94.97%
CHEMBL236 P41143 Delta opioid receptor 84.09% 99.35%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.03% 93.10%
CHEMBL3401 O75469 Pregnane X receptor 81.99% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.92% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.54% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.10% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.89% 91.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.17% 97.21%

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 139589896
LOTUS LTS0138356
wikiData Q104887538