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Decoyinine

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 e637bc64-f895-4e7f-a49a-ac1e16eb6c78
Taxonomy Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines
IUPAC Name (2R,3R,4S)-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylideneoxolane-3,4-diol
SMILES (Canonical) C=C1C(C(C(O1)(CO)N2C=NC3=C(N=CN=C32)N)O)O
SMILES (Isomeric) C=C1[C@H]([C@H]([C@](O1)(CO)N2C=NC3=C(N=CN=C32)N)O)O
InChI InChI=1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/t7-,8-,11-/m1/s1
InChI Key UZSSGAOAYPICBZ-SOCHQFKDSA-N
Popularity 46 references in papers

Physical and Chemical Properties

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Molecular Formula C11H13N5O4
Molecular Weight 279.25 g/mol
Exact Mass 279.09675391 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -1.68
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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2004-04-8
Angustmycin A
Adenosine, 4',5'-didehydro-1'-C-(hydroxymethyl)-
(2R,3R,4S)-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylideneoxolane-3,4-diol
Decoyinin
2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylideneoxolane-3,4-diol
9-(6-Deoxy-beta-D-erythro-hex-5-en-2-ulofuranosyl)-9H-purin-6-amine
(2R,3R,4S)-2-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)-5-methylideneoxolane-3,4-diol
Antibiotic A 14
Decoyinine (U-7984)
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Decoyinine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7923 79.23%
Caco-2 - 0.9138 91.38%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Nucleus 0.2903 29.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9345 93.45%
OATP1B3 inhibitior + 0.9464 94.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9611 96.11%
BSEP inhibitior - 0.9565 95.65%
P-glycoprotein inhibitior - 0.9389 93.89%
P-glycoprotein substrate - 0.7897 78.97%
CYP3A4 substrate - 0.5447 54.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8682 86.82%
CYP3A4 inhibition - 0.9099 90.99%
CYP2C9 inhibition - 0.9252 92.52%
CYP2C19 inhibition - 0.9199 91.99%
CYP2D6 inhibition - 0.9466 94.66%
CYP1A2 inhibition - 0.8586 85.86%
CYP2C8 inhibition - 0.6875 68.75%
CYP inhibitory promiscuity - 0.9484 94.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5556 55.56%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9403 94.03%
Skin irritation - 0.7604 76.04%
Skin corrosion - 0.9276 92.76%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8410 84.10%
Micronuclear + 1.0000 100.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8439 84.39%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6591 65.91%
Acute Oral Toxicity (c) III 0.5939 59.39%
Estrogen receptor binding - 0.5457 54.57%
Androgen receptor binding + 0.5665 56.65%
Thyroid receptor binding + 0.6824 68.24%
Glucocorticoid receptor binding + 0.6268 62.68%
Aromatase binding + 0.7385 73.85%
PPAR gamma + 0.6393 63.93%
Honey bee toxicity - 0.8851 88.51%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.6508 65.08%

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 96.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.56% 91.11%
CHEMBL3589 P55263 Adenosine kinase 88.82% 98.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.55% 94.00%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 87.91% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.96% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.70% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.24% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.11% 89.00%

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 121578
LOTUS LTS0142334
wikiData Q72461692