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[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate

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 93be4939-aecb-4302-bc15-72834042b9c4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H24O10/c22-10-16-17(26)18(27)19(31-20(28)12-2-4-13(23)5-3-12)21(30-16)29-8-7-11-1-6-14(24)15(25)9-11/h1-6,9,16-19,21-27H,7-8,10H2/t16-,17-,18+,19-,21+/m1/s1
InChI Key FBFNBXHEVIRMBP-YRIDSSQKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H24O10
Molecular Weight 436.40 g/mol
Exact Mass 436.13694696 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.03
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7921 79.21%
Caco-2 - 0.7824 78.24%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7582 75.82%
OATP2B1 inhibitior - 0.8516 85.16%
OATP1B1 inhibitior + 0.8200 82.00%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.8836 88.36%
P-glycoprotein inhibitior - 0.6084 60.84%
P-glycoprotein substrate - 0.8307 83.07%
CYP3A4 substrate + 0.5874 58.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8440 84.40%
CYP3A4 inhibition - 0.9017 90.17%
CYP2C9 inhibition - 0.5372 53.72%
CYP2C19 inhibition - 0.8384 83.84%
CYP2D6 inhibition - 0.9226 92.26%
CYP1A2 inhibition - 0.8955 89.55%
CYP2C8 inhibition + 0.7636 76.36%
CYP inhibitory promiscuity - 0.7806 78.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7019 70.19%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.8278 82.78%
Skin irritation - 0.8393 83.93%
Skin corrosion - 0.9665 96.65%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4189 41.89%
Micronuclear - 0.6267 62.67%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8545 85.45%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8336 83.36%
Acute Oral Toxicity (c) III 0.6798 67.98%
Estrogen receptor binding + 0.7517 75.17%
Androgen receptor binding + 0.6114 61.14%
Thyroid receptor binding + 0.5762 57.62%
Glucocorticoid receptor binding + 0.6138 61.38%
Aromatase binding - 0.5154 51.54%
PPAR gamma + 0.6030 60.30%
Honey bee toxicity - 0.7574 75.74%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7050 70.50%
Fish aquatic toxicity + 0.6500 65.00%

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 98.06% 91.11%
CHEMBL3194 P02766 Transthyretin 95.85% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 95.61% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.26% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.92% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.46% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.05% 86.92%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.90% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.90% 86.33%
CHEMBL4208 P20618 Proteasome component C5 89.55% 90.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.05% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 86.92% 94.73%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 85.94% 97.53%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.15% 85.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.23% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.23% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.90% 96.21%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.07% 96.37%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.02% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.54% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 81.58% 91.19%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.42% 95.78%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.71% 80.78%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.33% 97.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.05% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 162847052
LOTUS LTS0156086
wikiData Q104992604