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(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol

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 05d71f4d-a7dc-4a52-bf69-caa81efa67d5
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Pyridoxines
IUPAC Name (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILES (Canonical) CC1=NC=C(C(=C1O)COC)COC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O
SMILES (Isomeric) CC1=NC=C(C(=C1O)COC)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O
InChI InChI=1S/C20H31NO12/c1-9-13(24)11(6-29-2)10(3-21-9)5-30-18-16(15(26)14(25)12(4-22)32-18)33-19-17(27)20(28,7-23)8-31-19/h3,12,14-19,22-28H,4-8H2,1-2H3/t12-,14-,15+,16-,17+,18-,19+,20-/m1/s1
InChI Key OGMDYCDHLSLDDN-XIUQVGCESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H31NO12
Molecular Weight 477.50 g/mol
Exact Mass 477.18462542 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -2.98
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6639 66.39%
Caco-2 - 0.8451 84.51%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.4260 42.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8550 85.50%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6840 68.40%
P-glycoprotein inhibitior - 0.7134 71.34%
P-glycoprotein substrate - 0.6475 64.75%
CYP3A4 substrate + 0.6757 67.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8652 86.52%
CYP3A4 inhibition - 0.8590 85.90%
CYP2C9 inhibition - 0.8626 86.26%
CYP2C19 inhibition - 0.8378 83.78%
CYP2D6 inhibition - 0.8653 86.53%
CYP1A2 inhibition - 0.7066 70.66%
CYP2C8 inhibition + 0.6180 61.80%
CYP inhibitory promiscuity - 0.7162 71.62%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5334 53.34%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9548 95.48%
Skin irritation - 0.8090 80.90%
Skin corrosion - 0.9365 93.65%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7589 75.89%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5749 57.49%
skin sensitisation - 0.8240 82.40%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6172 61.72%
Acute Oral Toxicity (c) III 0.6623 66.23%
Estrogen receptor binding + 0.6842 68.42%
Androgen receptor binding - 0.4834 48.34%
Thyroid receptor binding + 0.6608 66.08%
Glucocorticoid receptor binding + 0.5884 58.84%
Aromatase binding + 0.7350 73.50%
PPAR gamma + 0.6115 61.15%
Honey bee toxicity - 0.7713 77.13%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.7668 76.68%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.96% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.79% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 94.71% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.51% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 94.34% 97.53%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.62% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.97% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.53% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 89.00% 94.73%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.70% 97.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.96% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.86% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.47% 86.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.54% 93.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.42% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.98% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.19% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.32% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.11% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.30% 94.33%
CHEMBL1937 Q92769 Histone deacetylase 2 80.91% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.76% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.59% 90.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.52% 83.57%

Plants that contains it

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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.
Albizia julibrissin

Cross-Links

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PubChem 101620073
LOTUS LTS0113506
wikiData Q105191707