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N-(2-amino-2-oxoethyl)-[2-[[3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]-4-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-N-[hydroxy-[methyl(12-methyltridecyl)amino]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

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Internal ID a576f9fa-3cb3-494c-a1a8-8389d6ceb4da
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name N-(2-amino-2-oxoethyl)-[2-[[3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]-4-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-N-[hydroxy-[methyl(12-methyltridecyl)amino]oxyphosphoryl]phosphonamidic acid
SMILES (Canonical) CC(C)CCCCCCCCCCCN(C)OP(=O)(N(CC(=O)N)P(=O)(O)OC1CC(C(=C1OCC2C(C(C(O2)N3CCC(=N)NC3=O)O)O)CO)O)O
SMILES (Isomeric) CC(C)CCCCCCCCCCCN(C)OP(=O)(N(CC(=O)N)P(=O)(O)OC1CC(C(=C1OCC2C(C(C(O2)N3CCC(=N)NC3=O)O)O)CO)O)O
InChI InChI=1S/C32H60N6O14P2/c1-21(2)13-11-9-7-5-4-6-8-10-12-15-36(3)52-54(47,48)38(18-27(34)41)53(45,46)51-24-17-23(40)22(19-39)30(24)49-20-25-28(42)29(43)31(50-25)37-16-14-26(33)35-32(37)44/h21,23-25,28-29,31,39-40,42-43H,4-20H2,1-3H3,(H2,34,41)(H,45,46)(H,47,48)(H2,33,35,44)
InChI Key GOVZAMGJESTSMY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H60N6O14P2
Molecular Weight 814.80 g/mol
Exact Mass 814.36427460 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP -2.30
Atomic LogP (AlogP) 1.65
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 25

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(2-amino-2-oxoethyl)-[2-[[3,4-dihydroxy-5-(4-imino-2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]-4-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-N-[hydroxy-[methyl(12-methyltridecyl)amino]oxyphosphoryl]phosphonamidic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7740 77.40%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4475 44.75%
OATP2B1 inhibitior - 0.7193 71.93%
OATP1B1 inhibitior + 0.8681 86.81%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7311 73.11%
BSEP inhibitior + 0.8372 83.72%
P-glycoprotein inhibitior + 0.7321 73.21%
P-glycoprotein substrate + 0.7556 75.56%
CYP3A4 substrate + 0.7391 73.91%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate - 0.8581 85.81%
CYP3A4 inhibition - 0.8477 84.77%
CYP2C9 inhibition - 0.7416 74.16%
CYP2C19 inhibition - 0.6871 68.71%
CYP2D6 inhibition - 0.8681 86.81%
CYP1A2 inhibition - 0.7252 72.52%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9743 97.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.4849 48.49%
Eye corrosion - 0.9763 97.63%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.7496 74.96%
Skin corrosion - 0.9081 90.81%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4777 47.77%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5592 55.92%
skin sensitisation - 0.8151 81.51%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8883 88.83%
Acute Oral Toxicity (c) III 0.5664 56.64%
Estrogen receptor binding + 0.8213 82.13%
Androgen receptor binding + 0.6700 67.00%
Thyroid receptor binding + 0.5212 52.12%
Glucocorticoid receptor binding + 0.6604 66.04%
Aromatase binding + 0.6487 64.87%
PPAR gamma + 0.7085 70.85%
Honey bee toxicity - 0.7237 72.37%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7120 71.20%

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 99.62% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.69% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.65% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.18% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.47% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.45% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.54% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.06% 95.89%
CHEMBL204 P00734 Thrombin 91.91% 96.01%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.09% 96.38%
CHEMBL228 P31645 Serotonin transporter 90.69% 95.51%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.94% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.82% 93.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.03% 97.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.03% 95.56%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.81% 97.86%
CHEMBL226 P30542 Adenosine A1 receptor 88.60% 95.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.52% 91.03%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 88.39% 92.32%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.14% 100.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 88.05% 92.50%
CHEMBL237 P41145 Kappa opioid receptor 87.95% 98.10%
CHEMBL2514 O95665 Neurotensin receptor 2 87.94% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.61% 98.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.59% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.16% 99.17%
CHEMBL3837 P07711 Cathepsin L 85.88% 96.61%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.80% 93.10%
CHEMBL340 P08684 Cytochrome P450 3A4 85.76% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.64% 89.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 85.56% 80.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.42% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.27% 95.17%
CHEMBL236 P41143 Delta opioid receptor 84.19% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.50% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.74% 96.47%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.70% 95.83%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.66% 82.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.52% 97.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.20% 95.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.04% 94.66%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.91% 93.04%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.93% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.90% 100.00%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 80.89% 97.43%
CHEMBL4581 P52732 Kinesin-like protein 1 80.63% 93.18%

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 163109065
LOTUS LTS0171020
wikiData Q105014623