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[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-[(4-methoxybenzoyl)oxymethyl]phenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 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 68e01089-5008-46ef-8ed7-256fce9e3b1b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-[(4-methoxybenzoyl)oxymethyl]phenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H38O16/c1-43-22-10-6-20(7-11-22)30(40)45-14-18-3-12-23(24(13-18)44-2)49-32-28(38)27(37)26(36)25(50-32)15-46-33-29(39)34(42,17-48-33)16-47-31(41)19-4-8-21(35)9-5-19/h3-13,25-29,32-33,35-39,42H,14-17H2,1-2H3/t25-,26-,27+,28-,29+,32-,33-,34-/m1/s1
InChI Key UJQUNBJUASKNRG-DMKIRKFISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H38O16
Molecular Weight 702.70 g/mol
Exact Mass 702.21598512 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.27
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-[(4-methoxybenzoyl)oxymethyl]phenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 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 - 0.6588 65.88%
Caco-2 - 0.8761 87.61%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7217 72.17%
OATP2B1 inhibitior - 0.7234 72.34%
OATP1B1 inhibitior + 0.8597 85.97%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6952 69.52%
P-glycoprotein inhibitior + 0.7151 71.51%
P-glycoprotein substrate + 0.6038 60.38%
CYP3A4 substrate + 0.6984 69.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8462 84.62%
CYP3A4 inhibition - 0.8874 88.74%
CYP2C9 inhibition - 0.8563 85.63%
CYP2C19 inhibition - 0.8554 85.54%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition - 0.8745 87.45%
CYP2C8 inhibition + 0.8789 87.89%
CYP inhibitory promiscuity - 0.8952 89.52%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6274 62.74%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9135 91.35%
Skin irritation - 0.8495 84.95%
Skin corrosion - 0.9473 94.73%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4396 43.96%
Micronuclear + 0.5048 50.48%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8413 84.13%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8463 84.63%
Acute Oral Toxicity (c) III 0.6752 67.52%
Estrogen receptor binding + 0.8114 81.14%
Androgen receptor binding + 0.6560 65.60%
Thyroid receptor binding + 0.5547 55.47%
Glucocorticoid receptor binding + 0.7081 70.81%
Aromatase binding + 0.5601 56.01%
PPAR gamma + 0.7471 74.71%
Honey bee toxicity - 0.7709 77.09%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8797 87.97%

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 97.56% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.47% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.34% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.19% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 94.51% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.34% 94.00%
CHEMBL4208 P20618 Proteasome component C5 94.21% 90.00%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 94.03% 96.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.14% 97.09%
CHEMBL2535 P11166 Glucose transporter 92.34% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.81% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.55% 95.89%
CHEMBL2581 P07339 Cathepsin D 90.43% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.90% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.29% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.44% 94.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.10% 85.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.13% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.13% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.98% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.15% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.67% 97.14%
CHEMBL4581 P52732 Kinesin-like protein 1 82.15% 93.18%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.88% 89.44%
CHEMBL340 P08684 Cytochrome P450 3A4 81.47% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.37% 95.50%
CHEMBL220 P22303 Acetylcholinesterase 81.34% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 80.97% 92.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.11% 96.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.07% 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 11657700
LOTUS LTS0042262
wikiData Q105274111