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Purealine

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 6529155d-9402-42be-8296-97f7a8de7284
Taxonomy Benzenoids > Phenol ethers
IUPAC Name (5R,6S)-N-[3-[4-[(2E)-3-[2-(2-amino-1H-imidazol-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl]-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/C27H29Br4N7O7/c1-43-22-17(30)10-27(23(39)20(22)31)11-19(38-45-27)25(41)33-4-2-6-44-21-15(28)7-13(8-16(21)29)9-18(37-42)24(40)34-5-3-14-12-35-26(32)36-14/h7-8,10,12,23,39,42H,2-6,9,11H2,1H3,(H,33,41)(H,34,40)(H3,32,35,36)/b37-18+/t23-,27+/m1/s1
InChI Key FFJLRVBPVWKFTA-XDLMQZPOSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C27H29Br4N7O7
Molecular Weight 883.20 g/mol
Exact Mass 882.88210 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.55
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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Purealine
CHEMBL4086449
(5R,6S)-N-[3-[4-[(2E)-3-[2-(2-Amino-1H-imidazol-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

2D Structure

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2D Structure of Purealine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9193 91.93%
Caco-2 - 0.8654 86.54%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.4476 44.76%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.8555 85.55%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.7809 78.09%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8352 83.52%
P-glycoprotein inhibitior + 0.7382 73.82%
P-glycoprotein substrate + 0.8103 81.03%
CYP3A4 substrate + 0.7204 72.04%
CYP2C9 substrate - 0.5946 59.46%
CYP2D6 substrate - 0.8377 83.77%
CYP3A4 inhibition + 0.5762 57.62%
CYP2C9 inhibition - 0.6529 65.29%
CYP2C19 inhibition - 0.6228 62.28%
CYP2D6 inhibition - 0.8504 85.04%
CYP1A2 inhibition - 0.6891 68.91%
CYP2C8 inhibition + 0.7743 77.43%
CYP inhibitory promiscuity - 0.5852 58.52%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.4741 47.41%
Eye corrosion - 0.9783 97.83%
Eye irritation - 0.9180 91.80%
Skin irritation - 0.7604 76.04%
Skin corrosion - 0.9156 91.56%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4036 40.36%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8208 82.08%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8723 87.23%
Acute Oral Toxicity (c) III 0.5783 57.83%
Estrogen receptor binding + 0.7837 78.37%
Androgen receptor binding + 0.6790 67.90%
Thyroid receptor binding + 0.5949 59.49%
Glucocorticoid receptor binding + 0.6274 62.74%
Aromatase binding + 0.6928 69.28%
PPAR gamma + 0.6348 63.48%
Honey bee toxicity - 0.7349 73.49%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8124 81.24%

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 99.42% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.06% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.92% 94.45%
CHEMBL325 Q13547 Histone deacetylase 1 96.81% 95.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.23% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.68% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 94.48% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.38% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 94.35% 90.17%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 93.03% 90.24%
CHEMBL2581 P07339 Cathepsin D 92.26% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.84% 86.33%
CHEMBL4208 P20618 Proteasome component C5 90.72% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.58% 97.25%
CHEMBL2535 P11166 Glucose transporter 90.36% 98.75%
CHEMBL3492 P49721 Proteasome Macropain subunit 90.32% 90.24%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.12% 97.53%
CHEMBL2885 P07451 Carbonic anhydrase III 90.00% 87.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.49% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.83% 95.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.42% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.48% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.34% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.18% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.10% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.75% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.67% 95.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.06% 92.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.89% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.32% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.31% 91.24%

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 9601085
LOTUS LTS0138816
wikiData Q104397627