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[3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-methoxybenzoate

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 e36352b1-d5a6-4aea-a0eb-d3cc00ff88e3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-methoxybenzoate
SMILES (Canonical) COC1=CC=C(C=C1)C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OC4=C(C=C(C=C4)CO)OC)O)O)O)O
SMILES (Isomeric) COC1=CC=C(C=C1)C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OC4=C(C=C(C=C4)CO)OC)O)O)O)O
InChI InChI=1S/C27H34O14/c1-35-16-6-4-15(5-7-16)24(33)38-12-27(34)13-39-26(23(27)32)37-11-19-20(29)21(30)22(31)25(41-19)40-17-8-3-14(10-28)9-18(17)36-2/h3-9,19-23,25-26,28-32,34H,10-13H2,1-2H3
InChI Key UJBGAUDUPSMTGB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H34O14
Molecular Weight 582.50 g/mol
Exact Mass 582.19485575 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -1.30
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6383 63.83%
Caco-2 - 0.8707 87.07%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7185 71.85%
OATP2B1 inhibitior - 0.8632 86.32%
OATP1B1 inhibitior + 0.8677 86.77%
OATP1B3 inhibitior + 0.9523 95.23%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6569 65.69%
P-glycoprotein inhibitior - 0.4460 44.60%
P-glycoprotein substrate - 0.5085 50.85%
CYP3A4 substrate + 0.6818 68.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8496 84.96%
CYP3A4 inhibition - 0.8643 86.43%
CYP2C9 inhibition - 0.8995 89.95%
CYP2C19 inhibition - 0.8725 87.25%
CYP2D6 inhibition - 0.9146 91.46%
CYP1A2 inhibition - 0.8826 88.26%
CYP2C8 inhibition + 0.8236 82.36%
CYP inhibitory promiscuity - 0.8401 84.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6440 64.40%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9298 92.98%
Skin irritation - 0.8385 83.85%
Skin corrosion - 0.9543 95.43%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3809 38.09%
Micronuclear - 0.5526 55.26%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8441 84.41%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8863 88.63%
Acute Oral Toxicity (c) III 0.6940 69.40%
Estrogen receptor binding + 0.7660 76.60%
Androgen receptor binding + 0.5359 53.59%
Thyroid receptor binding - 0.4898 48.98%
Glucocorticoid receptor binding + 0.6997 69.97%
Aromatase binding + 0.6548 65.48%
PPAR gamma + 0.7220 72.20%
Honey bee toxicity - 0.8157 81.57%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7347 73.47%

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 97.84% 96.09%
CHEMBL4208 P20618 Proteasome component C5 94.52% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.49% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.41% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.17% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.02% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 92.55% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.01% 97.09%
CHEMBL2535 P11166 Glucose transporter 90.64% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.32% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.15% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.06% 93.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.96% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.69% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.55% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.59% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.74% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.61% 97.14%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 83.21% 96.69%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.16% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.51% 97.36%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.10% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.00% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.91% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.38% 95.50%
CHEMBL4581 P52732 Kinesin-like protein 1 80.96% 93.18%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.89% 96.95%

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 162937216
LOTUS LTS0175799
wikiData Q105273841