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5,7-Dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

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 e7fbc729-b3c8-43b0-a788-3d367ef64161
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 5,7-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H40O21/c1-47-15-4-10(2-3-12(15)37)27-29(23(43)19-13(38)5-11(36)6-16(19)49-27)53-33-30(54-31-25(45)20(40)14(39)9-48-31)28(22(42)18(8-35)51-33)52-32-26(46)24(44)21(41)17(7-34)50-32/h2-6,14,17-18,20-22,24-26,28,30-42,44-46H,7-9H2,1H3
InChI Key JSVRSOCSDUUIDO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O21
Molecular Weight 772.70 g/mol
Exact Mass 772.20620828 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -3.95
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,7-Dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4761 47.61%
Caco-2 - 0.9113 91.13%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5114 51.14%
OATP2B1 inhibitior - 0.8505 85.05%
OATP1B1 inhibitior + 0.8931 89.31%
OATP1B3 inhibitior + 0.9679 96.79%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7021 70.21%
P-glycoprotein inhibitior - 0.4942 49.42%
P-glycoprotein substrate + 0.5577 55.77%
CYP3A4 substrate + 0.6866 68.66%
CYP2C9 substrate - 0.8485 84.85%
CYP2D6 substrate - 0.8501 85.01%
CYP3A4 inhibition - 0.9417 94.17%
CYP2C9 inhibition - 0.9488 94.88%
CYP2C19 inhibition - 0.9370 93.70%
CYP2D6 inhibition - 0.9411 94.11%
CYP1A2 inhibition - 0.9224 92.24%
CYP2C8 inhibition + 0.8218 82.18%
CYP inhibitory promiscuity - 0.8596 85.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6677 66.77%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.8242 82.42%
Skin corrosion - 0.9582 95.82%
Ames mutagenesis - 0.5128 51.28%
Human Ether-a-go-go-Related Gene inhibition + 0.6442 64.42%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.6601 66.01%
skin sensitisation - 0.9265 92.65%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9401 94.01%
Acute Oral Toxicity (c) III 0.7135 71.35%
Estrogen receptor binding + 0.8505 85.05%
Androgen receptor binding + 0.6189 61.89%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5388 53.88%
Aromatase binding + 0.5908 59.08%
PPAR gamma + 0.7260 72.60%
Honey bee toxicity - 0.7179 71.79%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.4193 41.93%

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 99.55% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.90% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.52% 94.00%
CHEMBL2581 P07339 Cathepsin D 96.14% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.99% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.47% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.58% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.56% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.11% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.79% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 87.66% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.44% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.84% 97.09%
CHEMBL4208 P20618 Proteasome component C5 85.83% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.56% 90.71%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.81% 95.53%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.25% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.78% 96.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.32% 95.83%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.78% 95.64%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.71% 95.78%
CHEMBL3401 O75469 Pregnane X receptor 82.27% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.96% 97.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.72% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.82% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 80.57% 91.49%

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.
Aesculus hippocastanum

Cross-Links

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PubChem 163023503
LOTUS LTS0166447
wikiData Q105134609