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[(4S,5R,6S)-4,5-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 17c991cf-ad04-4b4c-9e34-2ebb90a2dd64
Taxonomy Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine nucleotide sugars
IUPAC Name [(4S,5R,6S)-4,5-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(CC(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H](CC(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)O
InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,10-,11+,12+,13?,14-/m0/s1
InChI Key GLUZBIYLBPDBPE-MHEUHDEMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H26N2O14P2
Molecular Weight 532.33 g/mol
Exact Mass 532.08592750 g/mol
Topological Polar Surface Area (TPSA) 231.00 Ų
XlogP -3.80
Atomic LogP (AlogP) -1.40
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(4S,5R,6S)-4,5-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 - 0.7565 75.65%
Caco-2 - 0.8780 87.80%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5441 54.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9193 91.93%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8120 81.20%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.6591 65.91%
CYP3A4 substrate + 0.6465 64.65%
CYP2C9 substrate - 0.7931 79.31%
CYP2D6 substrate - 0.8665 86.65%
CYP3A4 inhibition - 0.5350 53.50%
CYP2C9 inhibition - 0.8314 83.14%
CYP2C19 inhibition - 0.8046 80.46%
CYP2D6 inhibition - 0.8872 88.72%
CYP1A2 inhibition - 0.8592 85.92%
CYP2C8 inhibition - 0.7432 74.32%
CYP inhibitory promiscuity - 0.8230 82.30%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5040 50.40%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9510 95.10%
Skin irritation - 0.8014 80.14%
Skin corrosion - 0.9354 93.54%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6439 64.39%
Micronuclear + 0.9500 95.00%
Hepatotoxicity + 0.6520 65.20%
skin sensitisation - 0.8703 87.03%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6470 64.70%
Acute Oral Toxicity (c) III 0.5480 54.80%
Estrogen receptor binding + 0.7099 70.99%
Androgen receptor binding + 0.7550 75.50%
Thyroid receptor binding + 0.5497 54.97%
Glucocorticoid receptor binding + 0.5949 59.49%
Aromatase binding + 0.6296 62.96%
PPAR gamma + 0.6244 62.44%
Honey bee toxicity - 0.7243 72.43%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9170 91.70%

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 96.69% 96.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 92.58% 80.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.30% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.58% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.15% 89.00%
CHEMBL2581 P07339 Cathepsin D 88.39% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.24% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.18% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 88.10% 94.73%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 86.98% 94.01%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.33% 93.04%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.14% 96.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.86% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.55% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.51% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.48% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.85% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 82.70% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.54% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.92% 95.89%

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 443506
LOTUS LTS0023018
wikiData Q105107016