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[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

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 df6e82e3-de2d-4b1a-b4bc-859dc7066359
Taxonomy Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine nucleotide sugars
IUPAC Name [(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES (Canonical) CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)N)O
SMILES (Isomeric) CC1[C@H](C(C([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N)O
InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7?,8-,9+,10+,11?,12+,13?,15+/m0/s1
InChI Key KVYJLJOGNUNRJK-OIECSZRWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H27N3O14P2
Molecular Weight 547.34 g/mol
Exact Mass 547.09682654 g/mol
Topological Polar Surface Area (TPSA) 257.00 Ų
XlogP -7.30
Atomic LogP (AlogP) -2.46
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7698 76.98%
Caco-2 - 0.8821 88.21%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4860 48.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9185 91.85%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8574 85.74%
P-glycoprotein inhibitior - 0.5239 52.39%
P-glycoprotein substrate - 0.6051 60.51%
CYP3A4 substrate + 0.6453 64.53%
CYP2C9 substrate - 0.7935 79.35%
CYP2D6 substrate - 0.8477 84.77%
CYP3A4 inhibition - 0.7057 70.57%
CYP2C9 inhibition - 0.8852 88.52%
CYP2C19 inhibition - 0.8595 85.95%
CYP2D6 inhibition - 0.8913 89.13%
CYP1A2 inhibition - 0.8880 88.80%
CYP2C8 inhibition - 0.6069 60.69%
CYP inhibitory promiscuity - 0.9060 90.60%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.4786 47.86%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9548 95.48%
Skin irritation - 0.7979 79.79%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6455 64.55%
Micronuclear + 0.9700 97.00%
Hepatotoxicity + 0.6640 66.40%
skin sensitisation - 0.8643 86.43%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5607 56.07%
Acute Oral Toxicity (c) III 0.5552 55.52%
Estrogen receptor binding + 0.7200 72.00%
Androgen receptor binding + 0.6646 66.46%
Thyroid receptor binding + 0.5516 55.16%
Glucocorticoid receptor binding + 0.6479 64.79%
Aromatase binding + 0.6492 64.92%
PPAR gamma + 0.6471 64.71%
Honey bee toxicity - 0.7154 71.54%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8315 83.15%

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 98.52% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.56% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 95.43% 86.92%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 93.39% 80.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.98% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.06% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 90.98% 94.73%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 88.89% 94.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.06% 91.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.00% 93.04%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.60% 91.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.65% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.56% 97.31%
CHEMBL2581 P07339 Cathepsin D 85.34% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.31% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.46% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.97% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.89% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.88% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.85% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.81% 85.14%

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 162820759
LOTUS LTS0043098
wikiData Q105146805