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methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-4-methoxy-13-[(E)-2-methylbut-2-enoyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate

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 29f3256c-0653-4a9b-8b0e-837e378d6a9b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-4-methoxy-13-[(E)-2-methylbut-2-enoyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H29N5O10/c1-5-9(2)21(30)37-17-13(29)15(22(31)34-4)36-11-6-10-14(38-23(11,17)32)16(33-3)20(35-10)28-8-27-12-18(24)25-7-26-19(12)28/h5,7-8,10-11,13-17,20,29,32H,6H2,1-4H3,(H2,24,25,26)/b9-5+/t10-,11-,13-,14-,15+,16+,17+,20-,23+/m1/s1
InChI Key PXURTMJWRXVZEJ-BGOOMMSQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H29N5O10
Molecular Weight 535.50 g/mol
Exact Mass 535.19144214 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -1.02
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-4-methoxy-13-[(E)-2-methylbut-2-enoyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8602 86.02%
Caco-2 - 0.8146 81.46%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Plasma membrane 0.3302 33.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8978 89.78%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7238 72.38%
P-glycoprotein inhibitior + 0.6414 64.14%
P-glycoprotein substrate + 0.6909 69.09%
CYP3A4 substrate + 0.6693 66.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition - 0.8746 87.46%
CYP2C9 inhibition - 0.7272 72.72%
CYP2C19 inhibition - 0.7726 77.26%
CYP2D6 inhibition - 0.8959 89.59%
CYP1A2 inhibition - 0.8645 86.45%
CYP2C8 inhibition + 0.5815 58.15%
CYP inhibitory promiscuity - 0.8822 88.22%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4377 43.77%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9357 93.57%
Skin irritation - 0.7830 78.30%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis + 0.5344 53.44%
Human Ether-a-go-go-Related Gene inhibition - 0.4236 42.36%
Micronuclear + 0.9700 97.00%
Hepatotoxicity - 0.5599 55.99%
skin sensitisation - 0.8742 87.42%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6523 65.23%
Acute Oral Toxicity (c) III 0.6187 61.87%
Estrogen receptor binding + 0.8102 81.02%
Androgen receptor binding + 0.5815 58.15%
Thyroid receptor binding + 0.7102 71.02%
Glucocorticoid receptor binding + 0.7039 70.39%
Aromatase binding + 0.7251 72.51%
PPAR gamma + 0.6633 66.33%
Honey bee toxicity - 0.7056 70.56%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.7024 70.24%

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 99.02% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.42% 91.11%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 94.21% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.00% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 93.44% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.35% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.69% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 91.46% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.86% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.13% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.95% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.38% 89.34%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 87.12% 95.48%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.30% 82.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.05% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 85.91% 94.73%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 85.66% 80.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.34% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.89% 96.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.69% 91.03%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.25% 97.36%
CHEMBL2535 P11166 Glucose transporter 83.21% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.65% 93.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.08% 94.42%
CHEMBL4208 P20618 Proteasome component C5 81.43% 90.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.95% 88.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.40% 92.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.18% 96.90%

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 139589125
LOTUS LTS0114343
wikiData Q105216428