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Microginin 683

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 87f81fb1-784e-4fef-a5b7-444d443a4d84
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H54ClN5O8/c1-19(2)17-25(30(43)38-26(33(46)47)18-22-12-14-23(40)15-13-22)37-31(44)27(20(3)4)39-29(42)21(5)36-32(45)28(41)24(35)11-9-7-6-8-10-16-34/h12-15,19-21,24-28,40-41H,6-11,16-18,35H2,1-5H3,(H,36,45)(H,37,44)(H,38,43)(H,39,42)(H,46,47)
InChI Key AUVIZNMRPOJULG-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54ClN5O8
Molecular Weight 684.30 g/mol
Exact Mass 683.3660914 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.95
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 22

Synonyms

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DTXSID101046595

2D Structure

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2D Structure of Microginin 683

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8293 82.93%
Caco-2 - 0.8730 87.30%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6905 69.05%
OATP2B1 inhibitior + 0.5648 56.48%
OATP1B1 inhibitior + 0.9157 91.57%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6214 62.14%
P-glycoprotein inhibitior + 0.6894 68.94%
P-glycoprotein substrate + 0.8484 84.84%
CYP3A4 substrate + 0.6662 66.62%
CYP2C9 substrate + 0.5904 59.04%
CYP2D6 substrate - 0.7728 77.28%
CYP3A4 inhibition - 0.6451 64.51%
CYP2C9 inhibition - 0.8653 86.53%
CYP2C19 inhibition - 0.7361 73.61%
CYP2D6 inhibition - 0.9092 90.92%
CYP1A2 inhibition - 0.8493 84.93%
CYP2C8 inhibition + 0.5134 51.34%
CYP inhibitory promiscuity - 0.9335 93.35%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.6464 64.64%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9229 92.29%
Skin irritation - 0.7942 79.42%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4600 46.00%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5085 50.85%
skin sensitisation - 0.8575 85.75%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5938 59.38%
Acute Oral Toxicity (c) III 0.6980 69.80%
Estrogen receptor binding + 0.7646 76.46%
Androgen receptor binding + 0.7404 74.04%
Thyroid receptor binding + 0.5454 54.54%
Glucocorticoid receptor binding + 0.6538 65.38%
Aromatase binding + 0.6095 60.95%
PPAR gamma + 0.7055 70.55%
Honey bee toxicity - 0.8895 88.95%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6281 62.81%
Fish aquatic toxicity + 0.9439 94.39%

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 99.76% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.07% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.88% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.30% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.22% 93.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.27% 96.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.75% 97.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.54% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 95.15% 92.29%
CHEMBL2514 O95665 Neurotensin receptor 2 94.63% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 94.49% 90.93%
CHEMBL4040 P28482 MAP kinase ERK2 94.30% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.97% 94.45%
CHEMBL4072 P07858 Cathepsin B 92.89% 93.67%
CHEMBL221 P23219 Cyclooxygenase-1 92.78% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.69% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.72% 90.71%
CHEMBL236 P41143 Delta opioid receptor 91.38% 99.35%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 89.62% 92.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.84% 95.56%
CHEMBL242 Q92731 Estrogen receptor beta 88.82% 98.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.05% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 87.68% 90.20%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.26% 85.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.25% 95.50%
CHEMBL268 P43235 Cathepsin K 86.91% 96.85%
CHEMBL3308 P55212 Caspase-6 86.51% 97.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.43% 97.29%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.47% 90.24%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.94% 95.17%
CHEMBL2163183 Q9NXA8 NAD-dependent protein deacylase sirtuin-5, mitochondrial 83.75% 96.53%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.42% 95.89%
CHEMBL1907 P15144 Aminopeptidase N 83.00% 93.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.89% 96.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.03% 93.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.70% 97.21%
CHEMBL3891 P07384 Calpain 1 81.16% 93.04%
CHEMBL3401 O75469 Pregnane X receptor 80.85% 94.73%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 80.34% 100.00%

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 146684942
LOTUS LTS0008906
wikiData Q104246278