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Microginin 717

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 956e23da-4b58-4d5f-b05c-977c673bf7a2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[2-[[2-[2-[(3-amino-10,10-dichloro-2-hydroxydecanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H53Cl2N5O8/c1-18(2)16-24(30(44)39-25(33(47)48)17-21-12-14-22(41)15-13-21)38-31(45)27(19(3)4)40-29(43)20(5)37-32(46)28(42)23(36)10-8-6-7-9-11-26(34)35/h12-15,18-20,23-28,41-42H,6-11,16-17,36H2,1-5H3,(H,37,46)(H,38,45)(H,39,44)(H,40,43)(H,47,48)
InChI Key PGOCYMDESLNMJY-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C33H53Cl2N5O8
Molecular Weight 718.70 g/mol
Exact Mass 717.3271191 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.51
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 22

Synonyms

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DTXSID201047491

2D Structure

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2D Structure of Microginin 717

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8449 84.49%
Caco-2 - 0.8702 87.02%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7104 71.04%
OATP2B1 inhibitior - 0.5755 57.55%
OATP1B1 inhibitior + 0.9109 91.09%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.6466 64.66%
P-glycoprotein inhibitior + 0.6944 69.44%
P-glycoprotein substrate + 0.8512 85.12%
CYP3A4 substrate + 0.6504 65.04%
CYP2C9 substrate + 0.5904 59.04%
CYP2D6 substrate - 0.7728 77.28%
CYP3A4 inhibition - 0.7120 71.20%
CYP2C9 inhibition - 0.8417 84.17%
CYP2C19 inhibition - 0.7125 71.25%
CYP2D6 inhibition - 0.8999 89.99%
CYP1A2 inhibition - 0.8294 82.94%
CYP2C8 inhibition + 0.4843 48.43%
CYP inhibitory promiscuity - 0.8684 86.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7610 76.10%
Carcinogenicity (trinary) Non-required 0.6167 61.67%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9205 92.05%
Skin irritation - 0.7886 78.86%
Skin corrosion - 0.9255 92.55%
Ames mutagenesis - 0.8570 85.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3629 36.29%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5585 55.85%
skin sensitisation - 0.8488 84.88%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.5845 58.45%
Acute Oral Toxicity (c) III 0.6885 68.85%
Estrogen receptor binding + 0.7778 77.78%
Androgen receptor binding + 0.7446 74.46%
Thyroid receptor binding + 0.5392 53.92%
Glucocorticoid receptor binding + 0.6566 65.66%
Aromatase binding + 0.6109 61.09%
PPAR gamma + 0.7107 71.07%
Honey bee toxicity - 0.8783 87.83%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7029 70.29%
Fish aquatic toxicity + 0.9576 95.76%

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 99.40% 96.61%
CHEMBL4040 P28482 MAP kinase ERK2 98.04% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.84% 93.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 96.36% 92.29%
CHEMBL4072 P07858 Cathepsin B 96.23% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.16% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.92% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.48% 96.09%
CHEMBL236 P41143 Delta opioid receptor 95.24% 99.35%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.08% 97.23%
CHEMBL2514 O95665 Neurotensin receptor 2 94.83% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.94% 90.93%
CHEMBL221 P23219 Cyclooxygenase-1 93.30% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.07% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.00% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 92.93% 90.20%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.90% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.49% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.32% 91.11%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 89.31% 92.80%
CHEMBL242 Q92731 Estrogen receptor beta 89.17% 98.35%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.86% 85.00%
CHEMBL268 P43235 Cathepsin K 87.87% 96.85%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.64% 100.00%
CHEMBL3308 P55212 Caspase-6 85.61% 97.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.14% 97.29%
CHEMBL2163183 Q9NXA8 NAD-dependent protein deacylase sirtuin-5, mitochondrial 85.13% 96.53%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.84% 95.50%
CHEMBL1907 P15144 Aminopeptidase N 83.59% 93.31%
CHEMBL3401 O75469 Pregnane X receptor 82.30% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.25% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.89% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.16% 95.89%
CHEMBL3891 P07384 Calpain 1 80.86% 93.04%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.39% 93.00%
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 146684943
LOTUS LTS0112478
wikiData Q104246280