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(E)-N-[1-[(2R,5S,6R)-5-[(4S,5S,6R)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-4-methylhex-2-enamide

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 291e31d8-f33d-4de2-9a48-669dff39e656
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (E)-N-[1-[(2R,5S,6R)-5-[(4S,5S,6R)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-4-methylhex-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H40N4O6/c1-7-15(2)8-10-21(31)26-20-12-13-29(25(32)27-20)22-11-9-19(16(3)33-22)35-23-14-18(30)24(28(5)6)17(4)34-23/h8,10,12-13,15-19,22-24,30H,7,9,11,14H2,1-6H3,(H,26,27,31,32)/b10-8+/t15?,16-,17-,18+,19+,22-,23?,24-/m1/s1
InChI Key MPDUJVGJGRTVAW-VVUSKGOXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40N4O6
Molecular Weight 492.60 g/mol
Exact Mass 492.29478501 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.29
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-N-[1-[(2R,5S,6R)-5-[(4S,5S,6R)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-4-methylhex-2-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9776 97.76%
Caco-2 - 0.7608 76.08%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4638 46.38%
OATP2B1 inhibitior - 0.7220 72.20%
OATP1B1 inhibitior + 0.8709 87.09%
OATP1B3 inhibitior + 0.9233 92.33%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7072 70.72%
BSEP inhibitior + 0.8385 83.85%
P-glycoprotein inhibitior + 0.6692 66.92%
P-glycoprotein substrate + 0.6941 69.41%
CYP3A4 substrate + 0.6916 69.16%
CYP2C9 substrate - 0.7941 79.41%
CYP2D6 substrate - 0.8374 83.74%
CYP3A4 inhibition - 0.5912 59.12%
CYP2C9 inhibition - 0.6557 65.57%
CYP2C19 inhibition - 0.6323 63.23%
CYP2D6 inhibition - 0.8884 88.84%
CYP1A2 inhibition - 0.8158 81.58%
CYP2C8 inhibition - 0.5869 58.69%
CYP inhibitory promiscuity - 0.7592 75.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.6039 60.39%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9522 95.22%
Skin irritation - 0.7899 78.99%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis - 0.6149 61.49%
Human Ether-a-go-go-Related Gene inhibition - 0.4651 46.51%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6389 63.89%
skin sensitisation - 0.8674 86.74%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6064 60.64%
Acute Oral Toxicity (c) III 0.7051 70.51%
Estrogen receptor binding + 0.8045 80.45%
Androgen receptor binding + 0.7882 78.82%
Thyroid receptor binding + 0.5650 56.50%
Glucocorticoid receptor binding + 0.6748 67.48%
Aromatase binding + 0.6738 67.38%
PPAR gamma + 0.6401 64.01%
Honey bee toxicity - 0.7740 77.40%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8795 87.95%

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 97.94% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.79% 98.95%
CHEMBL4072 P07858 Cathepsin B 95.81% 93.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.35% 90.71%
CHEMBL226 P30542 Adenosine A1 receptor 93.25% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.01% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.30% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 88.84% 98.59%
CHEMBL4015 P41597 C-C chemokine receptor type 2 88.36% 98.57%
CHEMBL3401 O75469 Pregnane X receptor 87.85% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.48% 89.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.31% 93.10%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.98% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.72% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.71% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.52% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.97% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.43% 85.14%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.27% 95.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.73% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.18% 95.89%
CHEMBL5028 O14672 ADAM10 80.79% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.33% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163111244
LOTUS LTS0100239
wikiData Q105169426