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Microginin 747B

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 b5a48819-3039-4f59-97ab-aebf63c50863
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical) CC(C)C(C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(C)NC(=O)C(C(CCCCCCCCl)N)O
SMILES (Isomeric) CC(C)C(C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(C)NC(=O)C(C(CCCCCCCCl)N)O
InChI InChI=1S/C37H54ClN5O9/c1-22(2)31(42-33(47)23(3)40-35(49)32(46)28(39)10-8-6-5-7-9-19-38)36(50)43(4)30(21-25-13-17-27(45)18-14-25)34(48)41-29(37(51)52)20-24-11-15-26(44)16-12-24/h11-18,22-23,28-32,44-46H,5-10,19-21,39H2,1-4H3,(H,40,49)(H,41,48)(H,42,47)(H,51,52)
InChI Key SKVUFSAOYWVJAQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54ClN5O9
Molecular Weight 748.30 g/mol
Exact Mass 747.3610060 g/mol
Topological Polar Surface Area (TPSA) 232.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 22

Synonyms

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2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
2-((2-((2-(2-((3-amino-10-chloro-2-hydroxydecanoyl)amino)propanoylamino)-3-methylbutanoyl)-methylamino)-3-(4-hydroxyphenyl)propanoyl)amino)-3-(4-hydroxyphenyl)propanoic acid
2-((2-(2-((2-((3-amino-10-chloro-1,2-dihydroxydecylidene)amino)-1-hydroxypropylidene)amino)-N,3-dimethylbutanamido)-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino)-3-(4-hydroxyphenyl)propanoate
2-({2-[2-({2-[(3-amino-10-chloro-1,2-dihydroxydecylidene)amino]-1-hydroxypropylidene}amino)-N,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoate
RefChem:158626
SCHEMBL29619994
CHEBI:222208
DTXSID201334343
N-(3-amino-10-chloro-2-hydroxydecanoyl)alanylvalyl-N-methyltyrosyltyrosine

2D Structure

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2D Structure of Microginin 747B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6218 62.18%
Caco-2 - 0.8696 86.96%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6380 63.80%
OATP2B1 inhibitior + 0.5649 56.49%
OATP1B1 inhibitior + 0.8956 89.56%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7351 73.51%
P-glycoprotein inhibitior + 0.7301 73.01%
P-glycoprotein substrate + 0.8112 81.12%
CYP3A4 substrate + 0.6842 68.42%
CYP2C9 substrate - 0.6031 60.31%
CYP2D6 substrate - 0.7844 78.44%
CYP3A4 inhibition + 0.5941 59.41%
CYP2C9 inhibition - 0.8377 83.77%
CYP2C19 inhibition - 0.7698 76.98%
CYP2D6 inhibition - 0.8784 87.84%
CYP1A2 inhibition - 0.8799 87.99%
CYP2C8 inhibition + 0.4638 46.38%
CYP inhibitory promiscuity - 0.9058 90.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6419 64.19%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9175 91.75%
Skin irritation - 0.7881 78.81%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7233 72.33%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5460 54.60%
skin sensitisation - 0.8718 87.18%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6260 62.60%
Acute Oral Toxicity (c) III 0.6932 69.32%
Estrogen receptor binding + 0.8021 80.21%
Androgen receptor binding + 0.7500 75.00%
Thyroid receptor binding + 0.5546 55.46%
Glucocorticoid receptor binding + 0.6406 64.06%
Aromatase binding + 0.5333 53.33%
PPAR gamma + 0.7473 74.73%
Honey bee toxicity - 0.8343 83.43%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6105 61.05%
Fish aquatic toxicity + 0.9714 97.14%

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 99.64% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.55% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.81% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.80% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.99% 93.10%
CHEMBL3837 P07711 Cathepsin L 96.32% 96.61%
CHEMBL4072 P07858 Cathepsin B 95.10% 93.67%
CHEMBL2514 O95665 Neurotensin receptor 2 94.81% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.10% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.13% 93.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.98% 97.23%
CHEMBL1255126 O15151 Protein Mdm4 91.80% 90.20%
CHEMBL236 P41143 Delta opioid receptor 91.64% 99.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.18% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.68% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.42% 90.71%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.41% 92.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.38% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.94% 91.11%
CHEMBL3308 P55212 Caspase-6 87.60% 97.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.31% 97.29%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.88% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.97% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.76% 89.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.44% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.85% 93.00%
CHEMBL249 P25103 Neurokinin 1 receptor 84.02% 99.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.96% 90.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.48% 90.08%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 81.04% 97.88%
CHEMBL221 P23219 Cyclooxygenase-1 81.01% 90.17%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.31% 82.86%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.18% 85.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.13% 96.37%

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 146684931
LOTUS LTS0236944
wikiData Q104246233