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Microginin 741B

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 2254d6b7-bd88-43af-9a22-66a732abeaa1
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical) CCCCCCCC(C(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N(C)C(CC3=CC=C(C=C3)O)C(=O)O)O)NC
SMILES (Isomeric) CCCCCCCC(C(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N(C)C(CC3=CC=C(C=C3)O)C(=O)O)O)NC
InChI InChI=1S/C38H55N5O10/c1-4-5-6-7-8-10-28(39-2)33(47)35(49)41-30(23-44)37(51)43-20-9-11-31(43)34(48)40-29(21-24-12-16-26(45)17-13-24)36(50)42(3)32(38(52)53)22-25-14-18-27(46)19-15-25/h12-19,28-33,39,44-47H,4-11,20-23H2,1-3H3,(H,40,48)(H,41,49)(H,52,53)
InChI Key VYJQKLBLZQMFCB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H55N5O10
Molecular Weight 741.90 g/mol
Exact Mass 741.39489297 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.06
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 21

Synonyms

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Microginin 742B
DTXSID901047828

2D Structure

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2D Structure of Microginin 741B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6246 62.46%
Caco-2 - 0.8775 87.75%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5135 51.35%
OATP2B1 inhibitior + 0.5601 56.01%
OATP1B1 inhibitior + 0.8590 85.90%
OATP1B3 inhibitior + 0.9173 91.73%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8888 88.88%
P-glycoprotein inhibitior + 0.7415 74.15%
P-glycoprotein substrate + 0.8114 81.14%
CYP3A4 substrate + 0.7212 72.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7603 76.03%
CYP3A4 inhibition + 0.5336 53.36%
CYP2C9 inhibition - 0.8022 80.22%
CYP2C19 inhibition - 0.8886 88.86%
CYP2D6 inhibition - 0.8169 81.69%
CYP1A2 inhibition - 0.9255 92.55%
CYP2C8 inhibition + 0.5704 57.04%
CYP inhibitory promiscuity - 0.8732 87.32%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6566 65.66%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9195 91.95%
Skin irritation - 0.7832 78.32%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.8637 86.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6597 65.97%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5245 52.45%
skin sensitisation - 0.8930 89.30%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7703 77.03%
Acute Oral Toxicity (c) III 0.6648 66.48%
Estrogen receptor binding + 0.8238 82.38%
Androgen receptor binding + 0.7120 71.20%
Thyroid receptor binding - 0.4943 49.43%
Glucocorticoid receptor binding + 0.6266 62.66%
Aromatase binding - 0.4835 48.35%
PPAR gamma + 0.7242 72.42%
Honey bee toxicity - 0.8356 83.56%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5375 53.75%
Fish aquatic toxicity + 0.9482 94.82%

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%
CHEMBL230 P35354 Cyclooxygenase-2 98.37% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.34% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 98.27% 100.00%
CHEMBL3837 P07711 Cathepsin L 97.49% 96.61%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 97.48% 91.81%
CHEMBL4123 P30989 Neurotensin receptor 1 96.94% 96.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.93% 98.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.90% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.70% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.30% 92.86%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 95.09% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.94% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.74% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 93.65% 91.19%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.11% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.95% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.40% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 92.05% 90.20%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.04% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.86% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.78% 90.08%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 90.57% 98.24%
CHEMBL233 P35372 Mu opioid receptor 90.56% 97.93%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.66% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.35% 97.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.31% 95.56%
CHEMBL237 P41145 Kappa opioid receptor 88.92% 98.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.61% 97.14%
CHEMBL321 P14780 Matrix metalloproteinase 9 87.70% 92.12%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.59% 95.17%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 86.13% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.13% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.86% 97.09%
CHEMBL268 P43235 Cathepsin K 84.58% 96.85%
CHEMBL2327 P21452 Neurokinin 2 receptor 84.53% 98.89%
CHEMBL1873 P00750 Tissue-type plasminogen activator 84.30% 93.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.15% 92.08%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.74% 96.37%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.35% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.24% 94.45%
CHEMBL236 P41143 Delta opioid receptor 82.31% 99.35%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.01% 82.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.96% 96.90%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.74% 97.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.73% 94.66%
CHEMBL2319 P06870 Kallikrein 1 81.33% 90.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.24% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 80.76% 90.17%

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 146684929
LOTUS LTS0028300
wikiData Q104246218