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O-Demethylpuromycin

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 9d5fe427-6403-4084-bf69-115553257128
Taxonomy Nucleosides, nucleotides, and analogues > Purine nucleosides > Purine 3-deoxyribonucleosides
IUPAC Name (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1
InChI Key NVZJDPXVSWFFJJ-YXDKPKCJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C21H27N7O5
Molecular Weight 457.50 g/mol
Exact Mass 457.20736699 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -1.10
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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CHEBI:17161
3'-deoxy-N,N-dimethyl-3'-(L-tyrosinamido)adenosine
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide
(2S)-2-amino-N-((2S,3S,4R,5R)-5-(6-(dimethylamino)purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl)-3-(4-hydroxyphenyl)propanamide
RefChem:928043
SCHEMBL637768
DTXSID401125031
3598-42-3
C02864
3'-Deoxy-N,N-dimethyl-3'-(L-tyrosylamino)adenosine
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of O-Demethylpuromycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9024 90.24%
Caco-2 - 0.8720 87.20%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.4727 47.27%
OATP2B1 inhibitior - 0.7133 71.33%
OATP1B1 inhibitior + 0.8985 89.85%
OATP1B3 inhibitior + 0.9476 94.76%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9279 92.79%
BSEP inhibitior + 0.5919 59.19%
P-glycoprotein inhibitior - 0.8393 83.93%
P-glycoprotein substrate + 0.8823 88.23%
CYP3A4 substrate + 0.6288 62.88%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.7969 79.69%
CYP3A4 inhibition - 0.8124 81.24%
CYP2C9 inhibition - 0.9278 92.78%
CYP2C19 inhibition - 0.9383 93.83%
CYP2D6 inhibition - 0.9288 92.88%
CYP1A2 inhibition - 0.8909 89.09%
CYP2C8 inhibition + 0.4927 49.27%
CYP inhibitory promiscuity - 0.9286 92.86%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5626 56.26%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9588 95.88%
Skin irritation - 0.7855 78.55%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.5737 57.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6582 65.82%
Micronuclear + 0.9700 97.00%
Hepatotoxicity + 0.7555 75.55%
skin sensitisation - 0.8684 86.84%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6815 68.15%
Acute Oral Toxicity (c) III 0.7014 70.14%
Estrogen receptor binding + 0.8184 81.84%
Androgen receptor binding + 0.6465 64.65%
Thyroid receptor binding + 0.5488 54.88%
Glucocorticoid receptor binding + 0.8195 81.95%
Aromatase binding + 0.5845 58.45%
PPAR gamma + 0.5509 55.09%
Honey bee toxicity - 0.7974 79.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.8287 82.87%

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 99.55% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.78% 93.10%
CHEMBL2581 P07339 Cathepsin D 98.21% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.17% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.25% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 94.26% 83.82%
CHEMBL226 P30542 Adenosine A1 receptor 91.83% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.27% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 87.95% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.77% 89.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.53% 92.29%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.41% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.14% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 85.69% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.91% 82.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.74% 95.83%
CHEMBL301 P24941 Cyclin-dependent kinase 2 83.50% 91.23%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.41% 82.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.13% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.00% 95.89%
CHEMBL236 P41143 Delta opioid receptor 81.76% 99.35%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 81.69% 100.00%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 81.42% 95.48%
CHEMBL2535 P11166 Glucose transporter 80.00% 98.75%

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 439831
LOTUS LTS0262388
wikiData Q27102242