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[(S)-beta,4-Dihydroxyphenethyl]6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranoside

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 96d14452-3ecf-4992-847d-eb26f2a24532
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
SMILES (Canonical) C1C(C(C(O1)OCC2C(C(C(C(O2)OCC(C3=CC=C(C=C3)O)O)O)O)O)O)(CO)O
SMILES (Isomeric) C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@H](C3=CC=C(C=C3)O)O)O)O)O)O)(CO)O
InChI InChI=1S/C19H28O12/c20-7-19(27)8-30-18(16(19)26)29-6-12-13(23)14(24)15(25)17(31-12)28-5-11(22)9-1-3-10(21)4-2-9/h1-4,11-18,20-27H,5-8H2/t11-,12-,13-,14+,15-,16+,17-,18-,19-/m1/s1
InChI Key BGPFCKVQHHQUIF-LTMJRFMVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H28O12
Molecular Weight 448.40 g/mol
Exact Mass 448.15807632 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -3.29
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(S)-beta,4-Dihydroxyphenethyl]6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8259 82.59%
Caco-2 - 0.8646 86.46%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7026 70.26%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.9046 90.46%
OATP1B3 inhibitior + 0.9483 94.83%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8189 81.89%
P-glycoprotein inhibitior - 0.8215 82.15%
P-glycoprotein substrate - 0.6951 69.51%
CYP3A4 substrate + 0.5861 58.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8253 82.53%
CYP3A4 inhibition - 0.9035 90.35%
CYP2C9 inhibition - 0.9131 91.31%
CYP2C19 inhibition - 0.8481 84.81%
CYP2D6 inhibition - 0.9014 90.14%
CYP1A2 inhibition - 0.9256 92.56%
CYP2C8 inhibition + 0.4696 46.96%
CYP inhibitory promiscuity - 0.8348 83.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5428 54.28%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9330 93.30%
Skin irritation - 0.8336 83.36%
Skin corrosion - 0.9613 96.13%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6710 67.10%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6583 65.83%
skin sensitisation - 0.8762 87.62%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7536 75.36%
Acute Oral Toxicity (c) III 0.6136 61.36%
Estrogen receptor binding + 0.7108 71.08%
Androgen receptor binding - 0.5669 56.69%
Thyroid receptor binding + 0.6683 66.83%
Glucocorticoid receptor binding + 0.5827 58.27%
Aromatase binding + 0.7965 79.65%
PPAR gamma + 0.7512 75.12%
Honey bee toxicity - 0.7081 70.81%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7550 75.50%
Fish aquatic toxicity - 0.5057 50.57%

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 99.51% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.97% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.26% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.55% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.43% 94.45%
CHEMBL242 Q92731 Estrogen receptor beta 90.14% 98.35%
CHEMBL2581 P07339 Cathepsin D 87.93% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.77% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.55% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.70% 94.62%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 85.62% 94.97%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.45% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.07% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.59% 89.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.74% 94.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.42% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.77% 94.00%
CHEMBL4208 P20618 Proteasome component C5 82.59% 90.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.25% 89.67%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.94% 89.62%
CHEMBL4040 P28482 MAP kinase ERK2 80.92% 83.82%
CHEMBL4973 P43004 Excitatory amino acid transporter 2 80.85% 98.75%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.24% 86.92%

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 11004836
NPASS NPC233944