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Pseudospumigin E

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 e2f216d8-2984-4985-8405-65ade35d25df
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide
SMILES (Canonical) CC(C)CC(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCC1=CC=CC=C1)NC(=O)C(CC2=CC=C(C=C2)O)O
SMILES (Isomeric) CC(C)C[C@@H](C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCC1=CC=CC=C1)NC(=O)C(CC2=CC=C(C=C2)O)O
InChI InChI=1S/C31H44N6O6/c1-20(2)17-26(29(42)35-23(19-38)9-6-16-34-31(32)33)37-28(41)25(15-12-21-7-4-3-5-8-21)36-30(43)27(40)18-22-10-13-24(39)14-11-22/h3-5,7-8,10-11,13-14,19-20,23,25-27,39-40H,6,9,12,15-18H2,1-2H3,(H,35,42)(H,36,43)(H,37,41)(H4,32,33,34)/t23?,25?,26-,27?/m0/s1
InChI Key CFKHCDRISBRUFQ-COKUGGSTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H44N6O6
Molecular Weight 596.70 g/mol
Exact Mass 596.33223314 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.68
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 18

Synonyms

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DTXSID001046823

2D Structure

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2D Structure of Pseudospumigin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8898 88.98%
Caco-2 - 0.8861 88.61%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8010 80.10%
OATP2B1 inhibitior + 0.5686 56.86%
OATP1B1 inhibitior + 0.8795 87.95%
OATP1B3 inhibitior + 0.9428 94.28%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9636 96.36%
P-glycoprotein inhibitior + 0.7724 77.24%
P-glycoprotein substrate + 0.9265 92.65%
CYP3A4 substrate + 0.6678 66.78%
CYP2C9 substrate - 0.6062 60.62%
CYP2D6 substrate - 0.7802 78.02%
CYP3A4 inhibition - 0.8361 83.61%
CYP2C9 inhibition - 0.8054 80.54%
CYP2C19 inhibition - 0.7548 75.48%
CYP2D6 inhibition - 0.8907 89.07%
CYP1A2 inhibition - 0.8683 86.83%
CYP2C8 inhibition + 0.5593 55.93%
CYP inhibitory promiscuity - 0.9567 95.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7811 78.11%
Carcinogenicity (trinary) Non-required 0.6724 67.24%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9437 94.37%
Skin irritation - 0.7915 79.15%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5505 55.05%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.8625 86.25%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5450 54.50%
Acute Oral Toxicity (c) III 0.7028 70.28%
Estrogen receptor binding + 0.7942 79.42%
Androgen receptor binding + 0.8159 81.59%
Thyroid receptor binding + 0.5917 59.17%
Glucocorticoid receptor binding + 0.6882 68.82%
Aromatase binding + 0.5324 53.24%
PPAR gamma + 0.7682 76.82%
Honey bee toxicity - 0.7874 78.74%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7175 71.75%

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
CHEMBL3837 P07711 Cathepsin L 99.87% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.74% 98.95%
CHEMBL4072 P07858 Cathepsin B 97.79% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.31% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.25% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.65% 91.11%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 95.29% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.04% 95.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.90% 100.00%
CHEMBL3891 P07384 Calpain 1 94.79% 93.04%
CHEMBL1255126 O15151 Protein Mdm4 94.53% 90.20%
CHEMBL268 P43235 Cathepsin K 92.12% 96.85%
CHEMBL3492 P49721 Proteasome Macropain subunit 91.35% 90.24%
CHEMBL221 P23219 Cyclooxygenase-1 90.91% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.29% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.06% 95.89%
CHEMBL2535 P11166 Glucose transporter 89.75% 98.75%
CHEMBL2514 O95665 Neurotensin receptor 2 89.32% 100.00%
CHEMBL236 P41143 Delta opioid receptor 88.78% 99.35%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.18% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.20% 94.45%
CHEMBL3902 P09211 Glutathione S-transferase Pi 85.84% 93.81%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.56% 100.00%
CHEMBL1801 P00747 Plasminogen 83.51% 92.44%
CHEMBL3401 O75469 Pregnane X receptor 82.97% 94.73%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.55% 91.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.22% 97.64%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.77% 96.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 81.36% 96.67%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.16% 96.37%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.97% 86.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.82% 98.05%
CHEMBL5028 O14672 ADAM10 80.52% 97.50%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.21% 97.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.07% 96.47%

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 146683755
LOTUS LTS0003308
wikiData Q105102417