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Microginin 620B

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 802b22ec-0c2f-48de-8f94-66278379d603
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H56N4O7/c1-8-9-10-11-12-13-25(34-6)29(39)31(41)35-26(18-21(2)3)32(42)37(7)28(19-22(4)5)30(40)36-27(33(43)44)20-23-14-16-24(38)17-15-23/h14-17,21-22,25-29,34,38-39H,8-13,18-20H2,1-7H3,(H,35,41)(H,36,40)(H,43,44)
InChI Key BHNWOFWIABVRBK-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) 168.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.22
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 21

Synonyms

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DTXSID701046686

2D Structure

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2D Structure of Microginin 620B

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 - 0.8543 85.43%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7362 73.62%
OATP2B1 inhibitior - 0.5666 56.66%
OATP1B1 inhibitior + 0.8481 84.81%
OATP1B3 inhibitior + 0.9142 91.42%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.8064 80.64%
P-glycoprotein inhibitior + 0.6818 68.18%
P-glycoprotein substrate + 0.8106 81.06%
CYP3A4 substrate + 0.6646 66.46%
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 + 0.5000 50.00%
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 - 0.9311 93.11%
Skin irritation - 0.7986 79.86%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4330 43.30%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6086 60.86%
skin sensitisation - 0.8722 87.22%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7096 70.96%
Acute Oral Toxicity (c) III 0.6936 69.36%
Estrogen receptor binding + 0.7581 75.81%
Androgen receptor binding + 0.6996 69.96%
Thyroid receptor binding - 0.5161 51.61%
Glucocorticoid receptor binding + 0.6447 64.47%
Aromatase binding + 0.6202 62.02%
PPAR gamma + 0.6765 67.65%
Honey bee toxicity - 0.8639 86.39%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5001 50.01%
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 99.94% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.68% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.19% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.00% 93.56%
CHEMBL268 P43235 Cathepsin K 97.66% 96.85%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.01% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 94.67% 90.20%
CHEMBL236 P41143 Delta opioid receptor 93.49% 99.35%
CHEMBL221 P23219 Cyclooxygenase-1 93.48% 90.17%
CHEMBL2514 O95665 Neurotensin receptor 2 93.44% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.38% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.37% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.94% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.16% 90.71%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.74% 91.81%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.98% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.49% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.35% 92.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.11% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 88.62% 94.73%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.76% 92.86%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.65% 95.56%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.05% 96.37%
CHEMBL4072 P07858 Cathepsin B 86.00% 93.67%
CHEMBL242 Q92731 Estrogen receptor beta 85.89% 98.35%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.59% 93.10%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.90% 95.50%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 83.12% 92.80%
CHEMBL3891 P07384 Calpain 1 83.03% 93.04%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.00% 96.90%
CHEMBL256 P0DMS8 Adenosine A3 receptor 82.31% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.17% 90.08%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 82.08% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.71% 97.14%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.51% 95.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.69% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 80.60% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146684940
LOTUS LTS0122060
wikiData Q104246274