PlantaeDB Logo
Login Sign-up

N-(2-amino-2-oxoethyl)-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-N-[hydroxy-(12-methyltridecylamino)oxyphosphoryl]phosphonamidic acid

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 36738708-65b1-4578-a42d-5db0b5687df6
Taxonomy Nucleosides, nucleotides, and analogues > Pyrimidine nucleosides
IUPAC Name N-(2-amino-2-oxoethyl)-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-N-[hydroxy-(12-methyltridecylamino)oxyphosphoryl]phosphonamidic acid
SMILES (Canonical) CC(C)CCCCCCCCCCCNOP(=O)(N(CC(=O)N)P(=O)(O)OC1C(C(C(=C1OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)CO)O)O)O
SMILES (Isomeric) CC(C)CCCCCCCCCCCNOP(=O)(N(CC(=O)N)P(=O)(O)OC1C(C(C(=C1OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)CO)O)O)O
InChI InChI=1S/C31H56N6O15P2/c1-19(2)12-10-8-6-4-3-5-7-9-11-14-34-52-54(47,48)37(16-23(33)39)53(45,46)51-29-26(42)24(40)20(17-38)28(29)49-18-21-25(41)27(43)30(50-21)36-15-13-22(32)35-31(36)44/h13,15,19,21,24-27,29-30,34,38,40-43H,3-12,14,16-18H2,1-2H3,(H2,33,39)(H,45,46)(H,47,48)(H2,32,35,44)
InChI Key ZGMYPWZCTZCWMY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C31H56N6O15P2
Molecular Weight 814.80 g/mol
Exact Mass 814.32788910 g/mol
Topological Polar Surface Area (TPSA) 330.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -0.11
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 25

Synonyms

Top
N-(2-amino-2-oxoethyl)-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-N-[hydroxy-(12-methyltridecylamino)oxyphosphoryl]phosphonamidic acid

2D Structure

Top
2D Structure of N-(2-amino-2-oxoethyl)-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-N-[hydroxy-(12-methyltridecylamino)oxyphosphoryl]phosphonamidic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9204 92.04%
Caco-2 - 0.8646 86.46%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5329 53.29%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8824 88.24%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.9619 96.19%
OCT2 inhibitior - 0.8811 88.11%
BSEP inhibitior + 0.8066 80.66%
P-glycoprotein inhibitior + 0.7272 72.72%
P-glycoprotein substrate + 0.7259 72.59%
CYP3A4 substrate + 0.7141 71.41%
CYP2C9 substrate - 0.7961 79.61%
CYP2D6 substrate - 0.8704 87.04%
CYP3A4 inhibition - 0.7081 70.81%
CYP2C9 inhibition - 0.7782 77.82%
CYP2C19 inhibition - 0.7334 73.34%
CYP2D6 inhibition - 0.8663 86.63%
CYP1A2 inhibition - 0.7854 78.54%
CYP2C8 inhibition + 0.4619 46.19%
CYP inhibitory promiscuity - 0.9162 91.62%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.4979 49.79%
Eye corrosion - 0.9785 97.85%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.7576 75.76%
Skin corrosion - 0.9142 91.42%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4241 42.41%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5607 56.07%
skin sensitisation - 0.8282 82.82%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7666 76.66%
Acute Oral Toxicity (c) III 0.5741 57.41%
Estrogen receptor binding + 0.8198 81.98%
Androgen receptor binding + 0.7391 73.91%
Thyroid receptor binding + 0.5275 52.75%
Glucocorticoid receptor binding + 0.6442 64.42%
Aromatase binding + 0.6449 64.49%
PPAR gamma + 0.7124 71.24%
Honey bee toxicity - 0.7643 76.43%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5863 58.63%
Fish aquatic toxicity + 0.9235 92.35%

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 99.43% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.59% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.73% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.57% 93.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.46% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 92.52% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 92.31% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.91% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.68% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.49% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.50% 96.90%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.47% 97.29%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.54% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.21% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.58% 95.83%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.43% 98.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.24% 89.34%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.07% 95.89%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.98% 80.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.86% 93.56%
CHEMBL5028 O14672 ADAM10 80.28% 97.50%

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 85348342
LOTUS LTS0032156
wikiData Q104202379