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[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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 3073a65f-6c6c-4fad-8bec-73d162d3ff3f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H36O18/c1-14-28(44)27-20(39)12-25(16-4-6-19(51-3)7-5-16)53-34(27)15(2)33(14)56-38-32(48)31(47)35(55-37(50)18-10-23(42)30(46)24(43)11-18)26(54-38)13-52-36(49)17-8-21(40)29(45)22(41)9-17/h4-11,25-26,31-32,35,38,40-48H,12-13H2,1-3H3/t25-,26-,31+,32+,35+,38-/m0/s1
InChI Key CABURBSWUISLOV-ZSQFHZLMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H36O18
Molecular Weight 780.70 g/mol
Exact Mass 780.19016430 g/mol
Topological Polar Surface Area (TPSA) 289.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.87
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6045 60.45%
Caco-2 - 0.8706 87.06%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6729 67.29%
OATP2B1 inhibitior + 0.5679 56.79%
OATP1B1 inhibitior + 0.7267 72.67%
OATP1B3 inhibitior + 0.8895 88.95%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.5547 55.47%
P-glycoprotein inhibitior + 0.7396 73.96%
P-glycoprotein substrate - 0.5854 58.54%
CYP3A4 substrate + 0.6958 69.58%
CYP2C9 substrate - 0.8232 82.32%
CYP2D6 substrate - 0.8635 86.35%
CYP3A4 inhibition - 0.8926 89.26%
CYP2C9 inhibition - 0.8740 87.40%
CYP2C19 inhibition - 0.9402 94.02%
CYP2D6 inhibition - 0.9284 92.84%
CYP1A2 inhibition - 0.9401 94.01%
CYP2C8 inhibition + 0.7041 70.41%
CYP inhibitory promiscuity - 0.7350 73.50%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6787 67.87%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.8571 85.71%
Skin corrosion - 0.9597 95.97%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7194 71.94%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.6948 69.48%
skin sensitisation - 0.9387 93.87%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.9455 94.55%
Acute Oral Toxicity (c) III 0.6729 67.29%
Estrogen receptor binding + 0.8189 81.89%
Androgen receptor binding + 0.7345 73.45%
Thyroid receptor binding + 0.5577 55.77%
Glucocorticoid receptor binding + 0.6978 69.78%
Aromatase binding + 0.6178 61.78%
PPAR gamma + 0.6830 68.30%
Honey bee toxicity - 0.7988 79.88%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8848 88.48%

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 99.31% 91.11%
CHEMBL4208 P20618 Proteasome component C5 96.24% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.92% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.54% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.08% 96.09%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.43% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.37% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 94.33% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.07% 85.14%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.58% 83.00%
CHEMBL2581 P07339 Cathepsin D 91.96% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.48% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.64% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 89.67% 92.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.59% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.14% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.96% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.76% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.31% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 86.31% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.59% 96.21%
CHEMBL2535 P11166 Glucose transporter 85.51% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.20% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 83.05% 93.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.92% 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.
Miconia myriantha

Cross-Links

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PubChem 162853195
LOTUS LTS0021452
wikiData Q104950904