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[6-[5-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate

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 08875300-91c6-4163-ac1d-07530f5d0011
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [6-[5-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H41NO22/c40-10-21-25(46)29(50)34(61-36-30(51)24(45)18(44)11-55-36)38(58-21)60-33-27(48)23-17(43)7-15(41)8-20(23)56-32(33)13-3-4-16(42)19(6-13)57-37-31(52)28(49)26(47)22(59-37)12-54-35(53)14-2-1-5-39-9-14/h1-9,18,21-22,24-26,28-31,34,36-38,40-47,49-52H,10-12H2
InChI Key RDRJCXDWSLUKGQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H41NO22
Molecular Weight 863.70 g/mol
Exact Mass 863.21202194 g/mol
Topological Polar Surface Area (TPSA) 364.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -3.34
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[5-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5213 52.13%
Caco-2 - 0.8821 88.21%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Nucleus 0.5518 55.18%
OATP2B1 inhibitior - 0.7146 71.46%
OATP1B1 inhibitior + 0.8559 85.59%
OATP1B3 inhibitior + 0.9540 95.40%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7860 78.60%
P-glycoprotein inhibitior + 0.7041 70.41%
P-glycoprotein substrate + 0.6339 63.39%
CYP3A4 substrate + 0.7018 70.18%
CYP2C9 substrate - 0.6360 63.60%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.7913 79.13%
CYP2C9 inhibition - 0.9269 92.69%
CYP2C19 inhibition - 0.9228 92.28%
CYP2D6 inhibition - 0.9354 93.54%
CYP1A2 inhibition - 0.8158 81.58%
CYP2C8 inhibition + 0.8894 88.94%
CYP inhibitory promiscuity - 0.8680 86.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6605 66.05%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.8430 84.30%
Skin corrosion - 0.9576 95.76%
Ames mutagenesis + 0.5272 52.72%
Human Ether-a-go-go-Related Gene inhibition + 0.7613 76.13%
Micronuclear + 0.6974 69.74%
Hepatotoxicity - 0.5640 56.40%
skin sensitisation - 0.8968 89.68%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.9732 97.32%
Acute Oral Toxicity (c) III 0.4599 45.99%
Estrogen receptor binding + 0.8071 80.71%
Androgen receptor binding + 0.6434 64.34%
Thyroid receptor binding + 0.5383 53.83%
Glucocorticoid receptor binding + 0.6046 60.46%
Aromatase binding + 0.5235 52.35%
PPAR gamma + 0.7208 72.08%
Honey bee toxicity - 0.6975 69.75%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5950 59.50%
Fish aquatic toxicity - 0.5673 56.73%

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 98.67% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.84% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.24% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.10% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.79% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.41% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.39% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.30% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.10% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.69% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.60% 96.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 91.57% 95.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.19% 99.23%
CHEMBL4208 P20618 Proteasome component C5 89.34% 90.00%
CHEMBL220 P22303 Acetylcholinesterase 89.24% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.81% 93.10%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.21% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 86.14% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.88% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.54% 99.15%
CHEMBL3891 P07384 Calpain 1 84.96% 93.04%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.90% 83.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.21% 93.65%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.06% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.90% 97.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.70% 97.53%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.96% 80.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.67% 95.50%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.40% 96.00%

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 163038346
LOTUS LTS0167067
wikiData Q105234410