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Pseudouridimycin

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 c837de7e-9a2f-4855-9f3a-34be6b208a42
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives
IUPAC Name (2S)-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H26N8O9/c18-9(26)2-1-7(25(33)10(27)5-22-16(19)20)15(31)21-4-8-11(28)12(29)13(34-8)6-3-23-17(32)24-14(6)30/h3,7-8,11-13,28-29,33H,1-2,4-5H2,(H2,18,26)(H,21,31)(H4,19,20,22)(H2,23,24,30,32)/t7-,8+,11+,12+,13-/m0/s1
InChI Key XDEYHXABZOKKDZ-YFKLLHAASA-N
Popularity 17 references in papers

Physical and Chemical Properties

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Molecular Formula C17H26N8O9
Molecular Weight 486.40 g/mol
Exact Mass 486.18227444 g/mol
Topological Polar Surface Area (TPSA) 285.00 Ų
XlogP -5.90
Atomic LogP (AlogP) -5.53
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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1566586-52-4
(2S)-2-[[2-(diaminomethylideneamino)acetyl]-hydroxyamino]-N-[[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentanediamide
(2S)-2-((2-(diaminomethylideneamino)acetyl)-hydroxyamino)-N-(((2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl)methyl)pentanediamide
RefChem:177009
PUM
2,4(1H,3H)-Pyrimidinedione, 5-(5-((N-(aminoiminomethyl)glycyl-N2-hydroxy-L-glutaminyl)amino)-5-deoxy-beta-D-ribofuranosyl)-
(1s)-1,4-Anhydro-5-[(N-Carbamimidoylglycyl-N~2~-Hydroxy-L-Glutaminyl)amino]-5-Deoxy-1-(2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-D-Ribitol
Pseudouridimycin(PUM)?
orb1706759
SCHEMBL15593415
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Pseudouridimycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7962 79.62%
Caco-2 - 0.8947 89.47%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5973 59.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8876 88.76%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6311 63.11%
BSEP inhibitior - 0.7414 74.14%
P-glycoprotein inhibitior - 0.4695 46.95%
P-glycoprotein substrate + 0.5485 54.85%
CYP3A4 substrate + 0.6502 65.02%
CYP2C9 substrate - 0.7875 78.75%
CYP2D6 substrate - 0.8487 84.87%
CYP3A4 inhibition - 0.5296 52.96%
CYP2C9 inhibition - 0.8381 83.81%
CYP2C19 inhibition - 0.8174 81.74%
CYP2D6 inhibition - 0.8922 89.22%
CYP1A2 inhibition - 0.8031 80.31%
CYP2C8 inhibition - 0.6957 69.57%
CYP inhibitory promiscuity - 0.9657 96.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5072 50.72%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.9575 95.75%
Skin irritation - 0.7564 75.64%
Skin corrosion - 0.9194 91.94%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6259 62.59%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.5696 56.96%
skin sensitisation - 0.8266 82.66%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8565 85.65%
Acute Oral Toxicity (c) III 0.5752 57.52%
Estrogen receptor binding + 0.6413 64.13%
Androgen receptor binding + 0.6079 60.79%
Thyroid receptor binding + 0.5675 56.75%
Glucocorticoid receptor binding - 0.4933 49.33%
Aromatase binding + 0.6515 65.15%
PPAR gamma + 0.5781 57.81%
Honey bee toxicity - 0.7334 73.34%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.9091 90.91%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.94% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.61% 98.95%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 93.58% 83.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.84% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 91.47% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.78% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.43% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 88.75% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.10% 97.25%
CHEMBL2185 Q96GD4 Serine/threonine-protein kinase Aurora-B 87.91% 96.80%
CHEMBL2535 P11166 Glucose transporter 87.83% 98.75%
CHEMBL255 P29275 Adenosine A2b receptor 87.64% 98.59%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.40% 98.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.30% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.00% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.60% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.59% 99.23%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.20% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 82.92% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.36% 100.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.23% 95.56%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.24% 80.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.78% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.39% 93.03%

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 72792467
LOTUS LTS0091871
wikiData Q75066959