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Microginin 741A

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 5a2cccb5-66c3-4596-9f5a-f5ed86120563
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[2-[[2-[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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)NC(CC2=CC=C(C=C2)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)NC(CC2=CC=C(C=C2)O)C(=O)O)O)NC
InChI InChI=1S/C39H59N5O9/c1-7-8-9-10-11-12-30(40-5)34(47)37(50)41-25(4)38(51)44(6)33(21-24(2)3)36(49)42-31(22-26-13-17-28(45)18-14-26)35(48)43-32(39(52)53)23-27-15-19-29(46)20-16-27/h13-20,24-25,30-34,40,45-47H,7-12,21-23H2,1-6H3,(H,41,50)(H,42,49)(H,43,48)(H,52,53)
InChI Key AQINXMPZZHMZRR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H59N5O9
Molecular Weight 741.90 g/mol
Exact Mass 741.43127848 g/mol
Topological Polar Surface Area (TPSA) 218.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.62
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 23

Synonyms

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2-[[2-[[2-[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
2-((2-((2-(2-((1,2-dihydroxy-3-(methylamino)decylidene)amino)-N-methylpropanamido)-1-hydroxy-4-methylpentylidene)amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino)-3-(4-hydroxyphenyl)propanoate
2-((2-((2-(2-((2-hydroxy-3-(methylamino)decanoyl)amino)propanoyl-methylamino)-4-methylpentanoyl)amino)-3-(4-hydroxyphenyl)propanoyl)amino)-3-(4-hydroxyphenyl)propanoic acid
2-[(2-{[2-(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-N-methylpropanamido)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-hydroxyphenyl)propanoate
RefChem:158621
Microginin 742A
CHEBI:222163
DTXSID301046096

2D Structure

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2D Structure of Microginin 741A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6450 64.50%
Caco-2 - 0.8732 87.32%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7288 72.88%
OATP2B1 inhibitior + 0.5649 56.49%
OATP1B1 inhibitior + 0.8507 85.07%
OATP1B3 inhibitior + 0.9162 91.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9112 91.12%
P-glycoprotein inhibitior + 0.7402 74.02%
P-glycoprotein substrate + 0.8446 84.46%
CYP3A4 substrate + 0.6712 67.12%
CYP2C9 substrate - 0.5991 59.91%
CYP2D6 substrate - 0.7473 74.73%
CYP3A4 inhibition + 0.7022 70.22%
CYP2C9 inhibition - 0.7469 74.69%
CYP2C19 inhibition - 0.7477 74.77%
CYP2D6 inhibition - 0.8460 84.60%
CYP1A2 inhibition - 0.9056 90.56%
CYP2C8 inhibition + 0.5534 55.34%
CYP inhibitory promiscuity - 0.8236 82.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6827 68.27%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9163 91.63%
Skin irritation - 0.8030 80.30%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6500 65.00%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5039 50.39%
skin sensitisation - 0.8855 88.55%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6875 68.75%
Acute Oral Toxicity (c) III 0.7058 70.58%
Estrogen receptor binding + 0.8366 83.66%
Androgen receptor binding + 0.7726 77.26%
Thyroid receptor binding + 0.5333 53.33%
Glucocorticoid receptor binding + 0.6485 64.85%
Aromatase binding + 0.5472 54.72%
PPAR gamma + 0.7358 73.58%
Honey bee toxicity - 0.8592 85.92%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5151 51.51%
Fish aquatic toxicity + 0.9911 99.11%

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 99.96% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.79% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.36% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.36% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 96.84% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL236 P41143 Delta opioid receptor 96.32% 99.35%
CHEMBL1255126 O15151 Protein Mdm4 95.31% 90.20%
CHEMBL221 P23219 Cyclooxygenase-1 94.62% 90.17%
CHEMBL2514 O95665 Neurotensin receptor 2 94.53% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.88% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.57% 90.93%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.85% 93.10%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.79% 92.08%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.83% 91.81%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.64% 97.29%
CHEMBL268 P43235 Cathepsin K 90.43% 96.85%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.09% 92.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.93% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.51% 100.00%
CHEMBL4072 P07858 Cathepsin B 87.61% 93.67%
CHEMBL242 Q92731 Estrogen receptor beta 87.41% 98.35%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.38% 100.00%
CHEMBL256 P0DMS8 Adenosine A3 receptor 86.99% 95.93%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.93% 97.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.13% 95.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.05% 92.86%
CHEMBL4040 P28482 MAP kinase ERK2 85.88% 83.82%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.86% 96.37%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.85% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 85.57% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.51% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.89% 96.90%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.75% 95.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.52% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 83.02% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.85% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.58% 96.00%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 81.97% 100.00%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 81.04% 92.80%
CHEMBL3891 P07384 Calpain 1 80.67% 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 77923722
LOTUS LTS0221216
wikiData Q104246200