PlantaeDB Logo
Login Sign-up

4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[(2R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide

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 3901907e-d5b2-4421-976c-f1f446348ec3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[(2R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40N6O9/c1-14-18(43-25-23(37)22(36)21(30-4)15(2)42-25)9-10-20(41-14)34-12-11-19(33-27(34)40)32-24(38)16-5-7-17(8-6-16)31-26(39)28(3,29)13-35/h5-8,11-12,14-15,18,20-23,25,30,35-37H,9-10,13,29H2,1-4H3,(H,31,39)(H,32,33,38,40)/t14-,15-,18+,20-,21-,22+,23-,25-,28-/m1/s1
InChI Key DLNZVFMLTYLOGI-VKNDIMKKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H40N6O9
Molecular Weight 604.70 g/mol
Exact Mass 604.28567687 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -0.72
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[(2R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7032 70.32%
Caco-2 - 0.8659 86.59%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4841 48.41%
OATP2B1 inhibitior - 0.5679 56.79%
OATP1B1 inhibitior + 0.8945 89.45%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7811 78.11%
BSEP inhibitior + 0.9662 96.62%
P-glycoprotein inhibitior + 0.7263 72.63%
P-glycoprotein substrate + 0.5963 59.63%
CYP3A4 substrate + 0.6775 67.75%
CYP2C9 substrate - 0.6078 60.78%
CYP2D6 substrate - 0.8456 84.56%
CYP3A4 inhibition - 0.7938 79.38%
CYP2C9 inhibition - 0.7313 73.13%
CYP2C19 inhibition - 0.7874 78.74%
CYP2D6 inhibition - 0.8685 86.85%
CYP1A2 inhibition - 0.8262 82.62%
CYP2C8 inhibition + 0.6924 69.24%
CYP inhibitory promiscuity - 0.9280 92.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6363 63.63%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9386 93.86%
Skin irritation - 0.7851 78.51%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.7007 70.07%
Human Ether-a-go-go-Related Gene inhibition - 0.5608 56.08%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.6205 62.05%
skin sensitisation - 0.8657 86.57%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.5553 55.53%
Acute Oral Toxicity (c) III 0.7453 74.53%
Estrogen receptor binding + 0.7530 75.30%
Androgen receptor binding + 0.7740 77.40%
Thyroid receptor binding + 0.5735 57.35%
Glucocorticoid receptor binding + 0.6562 65.62%
Aromatase binding + 0.6508 65.08%
PPAR gamma + 0.7361 73.61%
Honey bee toxicity - 0.8237 82.37%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.4721 47.21%

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
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.17% 81.11%
CHEMBL3401 O75469 Pregnane X receptor 94.54% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.11% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.97% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.27% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.65% 96.90%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.49% 96.09%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 91.47% 95.83%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.59% 99.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 90.36% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.35% 90.71%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 88.87% 87.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.46% 99.23%
CHEMBL4530 P00488 Coagulation factor XIII 87.83% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.09% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.01% 94.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.01% 97.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.32% 91.11%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 84.25% 85.83%
CHEMBL3232685 O00257 E3 SUMO-protein ligase CBX4 83.51% 93.00%
CHEMBL3384 Q16512 Protein kinase N1 82.82% 80.71%
CHEMBL4040 P28482 MAP kinase ERK2 82.45% 83.82%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.70% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.56% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.48% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.47% 97.36%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.25% 93.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.13% 91.07%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.03% 93.04%

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 163186398
LOTUS LTS0191040
wikiData Q104984528