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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]-2-methylpropanamide

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 fae561e8-a539-4593-b3bd-03a7fa4f1371
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 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]-2-methylpropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H36N4O6/c1-12(2)21(28)23-17-9-10-26(22(29)24-17)18-8-7-16(13(3)30-18)32-19-11-15(27)20(25(5)6)14(4)31-19/h9-10,12-16,18-20,27H,7-8,11H2,1-6H3,(H,23,24,28,29)/t13-,14-,15+,16+,18-,19?,20-/m1/s1
InChI Key PPTPVGBUGCLOOV-WTHAKTCYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H36N4O6
Molecular Weight 452.50 g/mol
Exact Mass 452.26348488 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.35
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 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]-2-methylpropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9387 93.87%
Caco-2 - 0.7369 73.69%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5230 52.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9128 91.28%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.6572 65.72%
BSEP inhibitior + 0.8090 80.90%
P-glycoprotein inhibitior - 0.4583 45.83%
P-glycoprotein substrate + 0.6553 65.53%
CYP3A4 substrate + 0.6739 67.39%
CYP2C9 substrate - 0.5937 59.37%
CYP2D6 substrate - 0.8158 81.58%
CYP3A4 inhibition - 0.7866 78.66%
CYP2C9 inhibition - 0.7079 70.79%
CYP2C19 inhibition - 0.6829 68.29%
CYP2D6 inhibition - 0.9126 91.26%
CYP1A2 inhibition - 0.8480 84.80%
CYP2C8 inhibition - 0.7766 77.66%
CYP inhibitory promiscuity - 0.8905 89.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.6272 62.72%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9598 95.98%
Skin irritation - 0.7971 79.71%
Skin corrosion - 0.9378 93.78%
Ames mutagenesis - 0.5331 53.31%
Human Ether-a-go-go-Related Gene inhibition - 0.6460 64.60%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6477 64.77%
skin sensitisation - 0.8809 88.09%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6724 67.24%
Acute Oral Toxicity (c) III 0.7031 70.31%
Estrogen receptor binding + 0.8208 82.08%
Androgen receptor binding + 0.7869 78.69%
Thyroid receptor binding + 0.6283 62.83%
Glucocorticoid receptor binding + 0.6655 66.55%
Aromatase binding + 0.7197 71.97%
PPAR gamma + 0.6254 62.54%
Honey bee toxicity - 0.8185 81.85%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.4344 43.44%

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 96.63% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.14% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.80% 85.14%
CHEMBL4072 P07858 Cathepsin B 94.79% 93.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.18% 90.71%
CHEMBL4040 P28482 MAP kinase ERK2 93.05% 83.82%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.81% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.34% 99.23%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 89.63% 88.84%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.07% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.94% 99.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.03% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.79% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.61% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.57% 96.77%
CHEMBL4015 P41597 C-C chemokine receptor type 2 83.36% 98.57%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.92% 85.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.98% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.40% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.26% 89.00%
CHEMBL5028 O14672 ADAM10 80.88% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.44% 95.89%

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 163112352
LOTUS LTS0146783
wikiData Q105213038