PlantaeDB Logo
Login Sign-up

(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-methylpent-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

Top
Internal ID 20680534-cd6b-46d4-b550-3cb118d1c92b
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-methylpent-2-enamide
SMILES (Canonical) CC1C(CCC(O1)N2C=CC(=NC2=O)NC(=O)C=CC(C)C)OC3CC(C(C(O3)C)N(C)C)O
SMILES (Isomeric) C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)/C=C/C(C)C)OC3C[C@@H]([C@@H]([C@H](O3)C)N(C)C)O
InChI InChI=1S/C24H38N4O6/c1-14(2)7-9-20(30)25-19-11-12-28(24(31)26-19)21-10-8-18(15(3)32-21)34-22-13-17(29)23(27(5)6)16(4)33-22/h7,9,11-12,14-18,21-23,29H,8,10,13H2,1-6H3,(H,25,26,30,31)/b9-7+/t15-,16-,17+,18+,21-,22?,23-/m1/s1
InChI Key DDSHZRKIZQXRKX-FORFTJOTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H38N4O6
Molecular Weight 478.60 g/mol
Exact Mass 478.27913494 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
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-methylpent-2-enamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9594 95.94%
Caco-2 - 0.7619 76.19%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5379 53.79%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.8952 89.52%
OATP1B3 inhibitior + 0.9301 93.01%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6322 63.22%
BSEP inhibitior + 0.8781 87.81%
P-glycoprotein inhibitior + 0.6572 65.72%
P-glycoprotein substrate + 0.6520 65.20%
CYP3A4 substrate + 0.6870 68.70%
CYP2C9 substrate - 0.7941 79.41%
CYP2D6 substrate - 0.8374 83.74%
CYP3A4 inhibition - 0.7191 71.91%
CYP2C9 inhibition - 0.7098 70.98%
CYP2C19 inhibition - 0.6721 67.21%
CYP2D6 inhibition - 0.9067 90.67%
CYP1A2 inhibition - 0.8361 83.61%
CYP2C8 inhibition - 0.6624 66.24%
CYP inhibitory promiscuity - 0.8802 88.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.5995 59.95%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9534 95.34%
Skin irritation - 0.7899 78.99%
Skin corrosion - 0.9349 93.49%
Ames mutagenesis - 0.5977 59.77%
Human Ether-a-go-go-Related Gene inhibition - 0.5471 54.71%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6549 65.49%
skin sensitisation - 0.8745 87.45%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.4707 47.07%
Acute Oral Toxicity (c) III 0.6955 69.55%
Estrogen receptor binding + 0.8112 81.12%
Androgen receptor binding + 0.7822 78.22%
Thyroid receptor binding + 0.6107 61.07%
Glucocorticoid receptor binding + 0.6581 65.81%
Aromatase binding + 0.6810 68.10%
PPAR gamma + 0.6839 68.39%
Honey bee toxicity - 0.8072 80.72%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7406 74.06%

Targets

Top

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 96.56% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.01% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.70% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.14% 90.71%
CHEMBL4072 P07858 Cathepsin B 92.40% 93.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.30% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.52% 99.17%
CHEMBL4015 P41597 C-C chemokine receptor type 2 88.54% 98.57%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.99% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.09% 93.10%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.01% 85.11%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.61% 95.64%
CHEMBL226 P30542 Adenosine A1 receptor 85.59% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.05% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.81% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.29% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.09% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.03% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.01% 97.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.38% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.87% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.67% 96.90%
CHEMBL5028 O14672 ADAM10 80.94% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.90% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.77% 97.14%

Plants that contains it

Top
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

Top
PubChem 163108163
LOTUS LTS0076701
wikiData Q104976816