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Microginin 578A

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 55a44148-e0d7-4a47-903e-eeafd5981556
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[2-[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical) CCCCCCCC(C(C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)O)NC
SMILES (Isomeric) CCCCCCCC(C(C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)O)NC
InChI InChI=1S/C30H50N4O7/c1-7-8-9-10-11-12-23(31-5)26(36)28(38)32-20(4)29(39)34(6)25(17-19(2)3)27(37)33-24(30(40)41)18-21-13-15-22(35)16-14-21/h13-16,19-20,23-26,31,35-36H,7-12,17-18H2,1-6H3,(H,32,38)(H,33,37)(H,40,41)
InChI Key ASGNRABWPWMWMJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50N4O7
Molecular Weight 578.70 g/mol
Exact Mass 578.36794995 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 19

Synonyms

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DTXSID401046544

2D Structure

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2D Structure of Microginin 578A

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 - 0.8445 84.45%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7362 73.62%
OATP2B1 inhibitior - 0.5710 57.10%
OATP1B1 inhibitior + 0.8511 85.11%
OATP1B3 inhibitior + 0.9142 91.42%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.6866 68.66%
P-glycoprotein inhibitior + 0.6577 65.77%
P-glycoprotein substrate + 0.8404 84.04%
CYP3A4 substrate + 0.6649 66.49%
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 + 0.5135 51.35%
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 - 0.9360 93.60%
Skin irritation - 0.7986 79.86%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5194 51.94%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5461 54.61%
skin sensitisation - 0.8722 87.22%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7147 71.47%
Acute Oral Toxicity (c) III 0.6936 69.36%
Estrogen receptor binding + 0.7172 71.72%
Androgen receptor binding + 0.7257 72.57%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6296 62.96%
Aromatase binding + 0.6157 61.57%
PPAR gamma + 0.6156 61.56%
Honey bee toxicity - 0.8681 86.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5201 52.01%
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 99.95% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.17% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.30% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.11% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 96.11% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.85% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 95.41% 90.20%
CHEMBL221 P23219 Cyclooxygenase-1 95.13% 90.17%
CHEMBL236 P41143 Delta opioid receptor 94.99% 99.35%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.63% 90.93%
CHEMBL268 P43235 Cathepsin K 93.62% 96.85%
CHEMBL2514 O95665 Neurotensin receptor 2 93.52% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.32% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.14% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.79% 92.08%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.07% 91.81%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.93% 90.71%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.82% 92.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.43% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.33% 93.10%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.27% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.51% 100.00%
CHEMBL256 P0DMS8 Adenosine A3 receptor 86.70% 95.93%
CHEMBL242 Q92731 Estrogen receptor beta 86.42% 98.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.13% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 86.05% 94.73%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.86% 96.37%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.85% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.51% 95.89%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.32% 95.64%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.85% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.71% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.59% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.53% 96.90%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 81.97% 100.00%
CHEMBL3891 P07384 Calpain 1 81.10% 93.04%

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 146684947
LOTUS LTS0059779
wikiData Q104246319