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Pseudospumigin B

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 e06c6d0c-6500-4957-b8c6-ac345835bb89
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-[[(2R)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-4-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H44N6O7/c1-19(2)16-26(29(43)35-22(18-38)4-3-15-34-31(32)33)37-28(42)25(14-9-20-5-10-23(39)11-6-20)36-30(44)27(41)17-21-7-12-24(40)13-8-21/h5-8,10-13,18-19,22,25-27,39-41H,3-4,9,14-17H2,1-2H3,(H,35,43)(H,36,44)(H,37,42)(H4,32,33,34)/t22?,25-,26+,27?/m1/s1
InChI Key NGBBDYSACOVTOR-UOIHDSSCSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44N6O7
Molecular Weight 612.70 g/mol
Exact Mass 612.32714776 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.39
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 18

Synonyms

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DTXSID601046740

2D Structure

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2D Structure of Pseudospumigin B

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 - 0.8951 89.51%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8010 80.10%
OATP2B1 inhibitior + 0.5692 56.92%
OATP1B1 inhibitior + 0.8848 88.48%
OATP1B3 inhibitior + 0.9428 94.28%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9265 92.65%
P-glycoprotein inhibitior + 0.7517 75.17%
P-glycoprotein substrate + 0.9260 92.60%
CYP3A4 substrate + 0.6526 65.26%
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 + 0.4663 46.63%
CYP inhibitory promiscuity - 0.9567 95.67%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7811 78.11%
Carcinogenicity (trinary) Non-required 0.6724 67.24%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9398 93.98%
Skin irritation - 0.7915 79.15%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5348 53.48%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.8625 86.25%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5390 53.90%
Acute Oral Toxicity (c) III 0.7028 70.28%
Estrogen receptor binding + 0.8003 80.03%
Androgen receptor binding + 0.8112 81.12%
Thyroid receptor binding + 0.5963 59.63%
Glucocorticoid receptor binding + 0.6890 68.90%
Aromatase binding + 0.5534 55.34%
PPAR gamma + 0.7637 76.37%
Honey bee toxicity - 0.8010 80.10%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6700 67.00%
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 99.93% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.48% 98.95%
CHEMBL4072 P07858 Cathepsin B 98.04% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.76% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.17% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.84% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.30% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.01% 100.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 95.01% 90.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.95% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.33% 90.71%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 93.18% 100.00%
CHEMBL3891 P07384 Calpain 1 92.81% 93.04%
CHEMBL236 P41143 Delta opioid receptor 92.14% 99.35%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.14% 98.05%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 91.91% 83.10%
CHEMBL2514 O95665 Neurotensin receptor 2 91.85% 100.00%
CHEMBL268 P43235 Cathepsin K 91.62% 96.85%
CHEMBL1255126 O15151 Protein Mdm4 90.87% 90.20%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.97% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.76% 95.89%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 88.67% 97.88%
CHEMBL2535 P11166 Glucose transporter 88.20% 98.75%
CHEMBL242 Q92731 Estrogen receptor beta 87.32% 98.35%
CHEMBL1801 P00747 Plasminogen 87.00% 92.44%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.91% 97.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.78% 100.00%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 85.72% 94.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.18% 96.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 82.93% 96.67%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.89% 89.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.78% 85.31%
CHEMBL3401 O75469 Pregnane X receptor 81.23% 94.73%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.00% 96.37%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.97% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.05% 95.50%

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 146683752
LOTUS LTS0047427
wikiData Q105178818