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Microginin 620A

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 875addc0-41d9-452e-861b-593e1066d5db
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H56N4O7/c1-9-10-11-12-13-14-25(34-6)29(39)30(40)35-28(22(4)5)32(42)36(7)26(19-21(2)3)31(41)37(8)27(33(43)44)20-23-15-17-24(38)18-16-23/h15-18,21-22,25-29,34,38-39H,9-14,19-20H2,1-8H3,(H,35,40)(H,43,44)
InChI Key BVOBIHWGOVWVCP-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C33H56N4O7
Molecular Weight 620.80 g/mol
Exact Mass 620.41490014 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.17
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 20

Synonyms

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DTXSID601046790

2D Structure

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2D Structure of Microginin 620A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6225 62.25%
Caco-2 - 0.8288 82.88%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7362 73.62%
OATP2B1 inhibitior - 0.5684 56.84%
OATP1B1 inhibitior + 0.8634 86.34%
OATP1B3 inhibitior + 0.9142 91.42%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.7179 71.79%
P-glycoprotein inhibitior + 0.7089 70.89%
P-glycoprotein substrate + 0.8585 85.85%
CYP3A4 substrate + 0.6633 66.33%
CYP2C9 substrate - 0.5991 59.91%
CYP2D6 substrate - 0.7473 74.73%
CYP3A4 inhibition + 0.5535 55.35%
CYP2C9 inhibition - 0.7902 79.02%
CYP2C19 inhibition - 0.7790 77.90%
CYP2D6 inhibition - 0.8721 87.21%
CYP1A2 inhibition - 0.8941 89.41%
CYP2C8 inhibition + 0.5806 58.06%
CYP inhibitory promiscuity - 0.9176 91.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.7002 70.02%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9308 93.08%
Skin irritation - 0.7986 79.86%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4444 44.44%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8722 87.22%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6070 60.70%
Acute Oral Toxicity (c) III 0.6936 69.36%
Estrogen receptor binding + 0.7328 73.28%
Androgen receptor binding + 0.6894 68.94%
Thyroid receptor binding - 0.4887 48.87%
Glucocorticoid receptor binding + 0.6482 64.82%
Aromatase binding + 0.6177 61.77%
PPAR gamma + 0.6437 64.37%
Honey bee toxicity - 0.8763 87.63%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5375 53.75%
Fish aquatic toxicity + 0.9701 97.01%

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 99.92% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.29% 96.61%
CHEMBL268 P43235 Cathepsin K 98.07% 96.85%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.03% 99.17%
CHEMBL4072 P07858 Cathepsin B 97.95% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.35% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.17% 97.29%
CHEMBL2514 O95665 Neurotensin receptor 2 93.46% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 93.24% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.26% 92.86%
CHEMBL301 P24941 Cyclin-dependent kinase 2 91.97% 91.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.27% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 90.95% 89.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.66% 90.71%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 90.10% 96.37%
CHEMBL2996 Q05655 Protein kinase C delta 89.95% 97.79%
CHEMBL1255126 O15151 Protein Mdm4 89.53% 90.20%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.23% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.12% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.22% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.00% 95.89%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.75% 95.64%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.55% 92.29%
CHEMBL242 Q92731 Estrogen receptor beta 84.83% 98.35%
CHEMBL236 P41143 Delta opioid receptor 84.74% 99.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.55% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.40% 90.08%
CHEMBL3891 P07384 Calpain 1 84.08% 93.04%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.78% 89.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.57% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 83.39% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.21% 95.50%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.12% 93.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.02% 94.45%

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 146684939
LOTUS LTS0117750
wikiData Q104246273