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Microginin SD755

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 406d1ae7-8c55-46a7-8d0a-62e0b433ba24
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-hydroxy-3-(methylamino)octanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical) CCCCCC(C(C(=O)NC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)NC
SMILES (Isomeric) CCCCCC(C(C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)NC
InChI InChI=1S/C40H61N5O9/c1-9-11-12-13-30(41-6)35(48)37(50)43-33(24(3)4)38(51)45(8)34(25(5)10-2)39(52)44(7)32(23-27-16-20-29(47)21-17-27)36(49)42-31(40(53)54)22-26-14-18-28(46)19-15-26/h14-21,24-25,30-35,41,46-48H,9-13,22-23H2,1-8H3,(H,42,49)(H,43,50)(H,53,54)/t25-,30?,31-,32-,33-,34-,35?/m0/s1
InChI Key LGIDGQNWZFGZCH-WVNIJTHNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H61N5O9
Molecular Weight 755.90 g/mol
Exact Mass 755.44692854 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.82
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 22

Synonyms

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SCHEMBL16431435
DTXSID001334080

2D Structure

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2D Structure of Microginin SD755

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5435 54.35%
Caco-2 - 0.8660 86.60%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6714 67.14%
OATP2B1 inhibitior + 0.5708 57.08%
OATP1B1 inhibitior + 0.8141 81.41%
OATP1B3 inhibitior + 0.9220 92.20%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.8272 82.72%
P-glycoprotein inhibitior + 0.7381 73.81%
P-glycoprotein substrate + 0.8007 80.07%
CYP3A4 substrate + 0.6722 67.22%
CYP2C9 substrate - 0.5991 59.91%
CYP2D6 substrate - 0.7473 74.73%
CYP3A4 inhibition + 0.6572 65.72%
CYP2C9 inhibition - 0.7586 75.86%
CYP2C19 inhibition - 0.7504 75.04%
CYP2D6 inhibition - 0.8510 85.10%
CYP1A2 inhibition - 0.8909 89.09%
CYP2C8 inhibition + 0.5412 54.12%
CYP inhibitory promiscuity - 0.8058 80.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6765 67.65%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.8039 80.39%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3733 37.33%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8826 88.26%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.7134 71.34%
Estrogen receptor binding + 0.8079 80.79%
Androgen receptor binding + 0.7168 71.68%
Thyroid receptor binding + 0.5628 56.28%
Glucocorticoid receptor binding + 0.6770 67.70%
Aromatase binding + 0.5241 52.41%
PPAR gamma + 0.7600 76.00%
Honey bee toxicity - 0.8327 83.27%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5325 53.25%
Fish aquatic toxicity + 0.9839 98.39%

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%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.33% 99.17%
CHEMBL3837 P07711 Cathepsin L 97.10% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.76% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.58% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 95.39% 100.00%
CHEMBL4072 P07858 Cathepsin B 93.83% 93.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.62% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 92.08% 90.20%
CHEMBL268 P43235 Cathepsin K 91.49% 96.85%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.09% 90.71%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 88.91% 96.37%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.61% 97.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.39% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.95% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.23% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.05% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.75% 92.86%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.52% 95.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.32% 100.00%
CHEMBL236 P41143 Delta opioid receptor 85.48% 99.35%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.46% 100.00%
CHEMBL3308 P55212 Caspase-6 83.71% 97.56%
CHEMBL256 P0DMS8 Adenosine A3 receptor 83.38% 95.93%
CHEMBL1944 P08473 Neprilysin 83.29% 92.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.08% 94.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.29% 92.08%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.75% 92.29%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.25% 82.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.14% 91.81%
CHEMBL3891 P07384 Calpain 1 80.96% 93.04%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.80% 93.00%

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 10509305
LOTUS LTS0027309
wikiData Q104887507