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[4,5-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-2-methyloxan-3-yl] 9-deca-2,4-dienoyloxydeca-2,4,7-trienoate

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 0083232a-3c5f-446c-bc11-80fe30a6b7e9
Taxonomy Nucleosides, nucleotides, and analogues > Purine nucleosides
IUPAC Name [4,5-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-2-methyloxan-3-yl] 9-deca-2,4-dienoyloxydeca-2,4,7-trienoate
SMILES (Canonical) CCCCCC=CC=CC(=O)OC(C)C=CCC=CC=CC(=O)OC1C(OC(C(C1O)O)OC2C(C(OC2N3C=NC4=C3N=CNC4=O)CO)O)C
SMILES (Isomeric) CCCCCC=CC=CC(=O)OC(C)C=CCC=CC=CC(=O)OC1C(OC(C(C1O)O)OC2C(C(OC2N3C=NC4=C3N=CNC4=O)CO)O)C
InChI InChI=1S/C36H48N4O12/c1-4-5-6-7-8-11-14-17-25(42)48-22(2)16-13-10-9-12-15-18-26(43)51-31-23(3)49-36(30(46)29(31)45)52-32-28(44)24(19-41)50-35(32)40-21-39-27-33(40)37-20-38-34(27)47/h8-9,11-18,20-24,28-32,35-36,41,44-46H,4-7,10,19H2,1-3H3,(H,37,38,47)
InChI Key DKNHJXMXDQKXSY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48N4O12
Molecular Weight 728.80 g/mol
Exact Mass 728.32687298 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.82
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-2-methyloxan-3-yl] 9-deca-2,4-dienoyloxydeca-2,4,7-trienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8813 88.13%
Caco-2 - 0.8634 86.34%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Plasma membrane 0.3199 31.99%
OATP2B1 inhibitior - 0.7145 71.45%
OATP1B1 inhibitior + 0.8161 81.61%
OATP1B3 inhibitior + 0.9201 92.01%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8603 86.03%
BSEP inhibitior + 0.9718 97.18%
P-glycoprotein inhibitior + 0.7494 74.94%
P-glycoprotein substrate + 0.7192 71.92%
CYP3A4 substrate + 0.6976 69.76%
CYP2C9 substrate - 0.7804 78.04%
CYP2D6 substrate - 0.8711 87.11%
CYP3A4 inhibition - 0.7925 79.25%
CYP2C9 inhibition - 0.7361 73.61%
CYP2C19 inhibition - 0.7646 76.46%
CYP2D6 inhibition - 0.8703 87.03%
CYP1A2 inhibition - 0.7722 77.22%
CYP2C8 inhibition + 0.6891 68.91%
CYP inhibitory promiscuity - 0.7253 72.53%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6333 63.33%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9138 91.38%
Skin irritation - 0.7821 78.21%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7350 73.50%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5836 58.36%
skin sensitisation - 0.8754 87.54%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8935 89.35%
Acute Oral Toxicity (c) III 0.6823 68.23%
Estrogen receptor binding + 0.8137 81.37%
Androgen receptor binding + 0.6603 66.03%
Thyroid receptor binding + 0.5885 58.85%
Glucocorticoid receptor binding + 0.7271 72.71%
Aromatase binding + 0.5654 56.54%
PPAR gamma + 0.7329 73.29%
Honey bee toxicity - 0.7317 73.17%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6402 64.02%
Fish aquatic toxicity + 0.9574 95.74%

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
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.07% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.71% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.29% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.44% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.66% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.16% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.59% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.46% 97.36%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 89.49% 80.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.66% 95.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.34% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.65% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.59% 93.56%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 83.54% 95.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.34% 89.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.14% 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 162844453
LOTUS LTS0271546
wikiData Q104983472