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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]-2-methylbut-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 ba17575a-9a02-423e-8861-27abe983b893
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]-2-methylbut-2-enamide
SMILES (Canonical) CC=C(C)C(=O)NC1=NC(=O)N(C=C1)C2CCC(C(O2)C)OC3CC(C(C(O3)C)N(C)C)O
SMILES (Isomeric) C/C=C(\C)/C(=O)NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H]([C@H](O2)C)OC3C[C@@H]([C@@H]([C@H](O3)C)N(C)C)O
InChI InChI=1S/C23H36N4O6/c1-7-13(2)22(29)24-18-10-11-27(23(30)25-18)19-9-8-17(14(3)31-19)33-20-12-16(28)21(26(5)6)15(4)32-20/h7,10-11,14-17,19-21,28H,8-9,12H2,1-6H3,(H,24,25,29,30)/b13-7+/t14-,15-,16+,17+,19-,20?,21-/m1/s1
InChI Key DCDIGKXNEUPDMV-XDGFSUFBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H36N4O6
Molecular Weight 464.60 g/mol
Exact Mass 464.26348488 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.66
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 (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]-2-methylbut-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 + 0.9691 96.91%
Caco-2 - 0.7458 74.58%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5707 57.07%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.8885 88.85%
OATP1B3 inhibitior + 0.9302 93.02%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6572 65.72%
BSEP inhibitior + 0.8963 89.63%
P-glycoprotein inhibitior + 0.6261 62.61%
P-glycoprotein substrate + 0.6200 62.00%
CYP3A4 substrate + 0.6890 68.90%
CYP2C9 substrate - 0.7988 79.88%
CYP2D6 substrate - 0.8299 82.99%
CYP3A4 inhibition - 0.7325 73.25%
CYP2C9 inhibition - 0.6690 66.90%
CYP2C19 inhibition - 0.6414 64.14%
CYP2D6 inhibition - 0.8956 89.56%
CYP1A2 inhibition - 0.8026 80.26%
CYP2C8 inhibition - 0.7105 71.05%
CYP inhibitory promiscuity - 0.8573 85.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.5911 59.11%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9580 95.80%
Skin irritation - 0.7791 77.91%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.5577 55.77%
Human Ether-a-go-go-Related Gene inhibition - 0.7137 71.37%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6602 66.02%
skin sensitisation - 0.8651 86.51%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6157 61.57%
Acute Oral Toxicity (c) III 0.6715 67.15%
Estrogen receptor binding + 0.8296 82.96%
Androgen receptor binding + 0.7740 77.40%
Thyroid receptor binding + 0.6651 66.51%
Glucocorticoid receptor binding + 0.6408 64.08%
Aromatase binding + 0.7048 70.48%
PPAR gamma + 0.6838 68.38%
Honey bee toxicity - 0.8022 80.22%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8047 80.47%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.22% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.22% 99.23%
CHEMBL2581 P07339 Cathepsin D 91.96% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.68% 95.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.37% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.38% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.22% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.14% 93.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.50% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.44% 94.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.33% 98.99%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.11% 85.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.64% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 83.27% 94.73%
CHEMBL4072 P07858 Cathepsin B 82.45% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.06% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 81.83% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.78% 96.90%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.71% 88.84%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.53% 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 163108124
LOTUS LTS0021291
wikiData Q104975214