PlantaeDB Logo
Login Sign-up

N-[(2R,3R,4R,5S,6R)-2-[(1S,2S)-1-(2-amino-4-oxo-1H-pteridin-6-yl)-1-hydroxypropan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

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 d1b9ee66-9818-4be7-b34f-cf229e342cdc
Taxonomy Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Biopterins and derivatives
IUPAC Name N-[(2R,3R,4R,5S,6R)-2-[(1S,2S)-1-(2-amino-4-oxo-1H-pteridin-6-yl)-1-hydroxypropan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H24N6O8/c1-5(11(26)7-3-19-14-10(21-7)15(29)23-17(18)22-14)30-16-9(20-6(2)25)13(28)12(27)8(4-24)31-16/h3,5,8-9,11-13,16,24,26-28H,4H2,1-2H3,(H,20,25)(H3,18,19,22,23,29)/t5-,8+,9+,11+,12+,13+,16+/m0/s1
InChI Key UFPLHRPHJDMHRW-FLJLYJRVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C17H24N6O8
Molecular Weight 440.40 g/mol
Exact Mass 440.16556175 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP -4.00
Atomic LogP (AlogP) -3.32
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[(2R,3R,4R,5S,6R)-2-[(1S,2S)-1-(2-amino-4-oxo-1H-pteridin-6-yl)-1-hydroxypropan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5434 54.34%
Caco-2 - 0.8675 86.75%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.2789 27.89%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8347 83.47%
OATP1B3 inhibitior + 0.9469 94.69%
MATE1 inhibitior - 0.9419 94.19%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5508 55.08%
P-glycoprotein inhibitior - 0.6845 68.45%
P-glycoprotein substrate + 0.6139 61.39%
CYP3A4 substrate + 0.6043 60.43%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8731 87.31%
CYP3A4 inhibition - 0.9482 94.82%
CYP2C9 inhibition - 0.8967 89.67%
CYP2C19 inhibition - 0.8780 87.80%
CYP2D6 inhibition - 0.9332 93.32%
CYP1A2 inhibition - 0.7865 78.65%
CYP2C8 inhibition - 0.6681 66.81%
CYP inhibitory promiscuity - 0.9556 95.56%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5908 59.08%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9707 97.07%
Skin irritation - 0.8013 80.13%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition - 0.6632 66.32%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8548 85.48%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6241 62.41%
Estrogen receptor binding - 0.4775 47.75%
Androgen receptor binding - 0.5117 51.17%
Thyroid receptor binding + 0.6218 62.18%
Glucocorticoid receptor binding - 0.6158 61.58%
Aromatase binding + 0.5422 54.22%
PPAR gamma - 0.5263 52.63%
Honey bee toxicity - 0.8403 84.03%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7950 79.50%
Fish aquatic toxicity - 0.6950 69.50%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.18% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.37% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.64% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.55% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.51% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.89% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.17% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 92.86% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.54% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.45% 94.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.82% 93.10%
CHEMBL1937 Q92769 Histone deacetylase 2 87.32% 94.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.65% 96.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.65% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.38% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.53% 90.71%
CHEMBL220 P22303 Acetylcholinesterase 83.99% 94.45%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 83.25% 95.48%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.89% 90.08%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.32% 89.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.74% 96.90%

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 23642751
LOTUS LTS0134329
wikiData Q105272018