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Pseudoceratine A

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 25156da0-0d4f-47b4-9697-9fb143cc6302
Taxonomy Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Aminoimidazoles
IUPAC Name (5R,6S)-N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H17Br2N5O4/c1-25-11-8(16)4-15(12(23)10(11)17)5-9(22-26-15)13(24)19-3-2-7-6-20-14(18)21-7/h4,6,12,23H,2-3,5H2,1H3,(H,19,24)(H3,18,20,21)/t12-,15+/m1/s1
InChI Key NBOVGEUANNHLCZ-DOMZBBRYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C15H17Br2N5O4
Molecular Weight 491.13 g/mol
Exact Mass 490.96268 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 1.07
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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Purealidin J
172723-35-2
(5R,10S)-N-[2-(2-Amino-1H-imidazol-5-yl)ethyl]-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide
(5R,10S)-N-(2-(2-Amino-1H-imidazol-5-yl)ethyl)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro(4.5)deca-2,6,8-triene-3-carboxamide
Pseudoceratine
Pseudoceratinin A
UZ8GYY4ZHX
(-)-Pseudoceratinine A
CHEMBL464285
DTXSID80938195
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Pseudoceratine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9291 92.91%
Caco-2 - 0.8049 80.49%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.3639 36.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9108 91.08%
OATP1B3 inhibitior + 0.9388 93.88%
MATE1 inhibitior - 0.8209 82.09%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.5391 53.91%
P-glycoprotein inhibitior - 0.8278 82.78%
P-glycoprotein substrate + 0.7663 76.63%
CYP3A4 substrate + 0.6475 64.75%
CYP2C9 substrate - 0.5947 59.47%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition - 0.8193 81.93%
CYP2C9 inhibition - 0.7137 71.37%
CYP2C19 inhibition - 0.6775 67.75%
CYP2D6 inhibition - 0.8601 86.01%
CYP1A2 inhibition - 0.6974 69.74%
CYP2C8 inhibition + 0.5389 53.89%
CYP inhibitory promiscuity - 0.7736 77.36%
UGT catelyzed + 0.6159 61.59%
Carcinogenicity (binary) - 0.8322 83.22%
Carcinogenicity (trinary) Non-required 0.4648 46.48%
Eye corrosion - 0.9791 97.91%
Eye irritation - 0.9608 96.08%
Skin irritation - 0.7572 75.72%
Skin corrosion - 0.9154 91.54%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5426 54.26%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8101 81.01%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7189 71.89%
Acute Oral Toxicity (c) III 0.5667 56.67%
Estrogen receptor binding + 0.5813 58.13%
Androgen receptor binding - 0.5053 50.53%
Thyroid receptor binding + 0.7919 79.19%
Glucocorticoid receptor binding + 0.7253 72.53%
Aromatase binding + 0.6084 60.84%
PPAR gamma + 0.6734 67.34%
Honey bee toxicity - 0.8473 84.73%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.5817 58.17%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.33% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.66% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.10% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 96.46% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 92.06% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.92% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.22% 99.17%
CHEMBL4208 P20618 Proteasome component C5 89.79% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.33% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.31% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.03% 95.17%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.94% 97.53%
CHEMBL230 P35354 Cyclooxygenase-2 87.23% 89.63%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.09% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 86.78% 94.75%
CHEMBL2535 P11166 Glucose transporter 86.63% 98.75%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.84% 89.67%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.75% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.44% 95.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.28% 81.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.30% 95.89%
CHEMBL2581 P07339 Cathepsin D 81.53% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.35% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.97% 99.23%
CHEMBL5028 O14672 ADAM10 80.17% 97.50%

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 10672719
LOTUS LTS0221147
wikiData Q82914457