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7-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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 866d4c2d-0df4-4acc-a456-79cfb57b87b3
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 7-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H48O23/c39-8-19-25(44)28(47)31(50)35(57-19)23-13(5-18-24(43)29(48)32(51)36(54)58-18)22-14(42)6-15(11-1-3-12(41)4-2-11)56-16(22)7-17(23)59-37-33(52)27(46)21(10-55-37)61-38-34(53)30(49)26(45)20(9-40)60-38/h1-4,6-7,18-21,24-41,43-54H,5,8-10H2
InChI Key UXHNWBADYNZUAK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H48O23
Molecular Weight 872.80 g/mol
Exact Mass 872.25863777 g/mol
Topological Polar Surface Area (TPSA) 385.00 Ų
XlogP -5.70
Atomic LogP (AlogP) -6.34
H-Bond Acceptor 23
H-Bond Donor 15
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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 - 0.5736 57.36%
Caco-2 - 0.9003 90.03%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5848 58.48%
OATP2B1 inhibitior - 0.8509 85.09%
OATP1B1 inhibitior + 0.8350 83.50%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7925 79.25%
P-glycoprotein inhibitior + 0.6237 62.37%
P-glycoprotein substrate + 0.5362 53.62%
CYP3A4 substrate + 0.6846 68.46%
CYP2C9 substrate - 0.6325 63.25%
CYP2D6 substrate - 0.8440 84.40%
CYP3A4 inhibition - 0.9390 93.90%
CYP2C9 inhibition - 0.9315 93.15%
CYP2C19 inhibition - 0.9047 90.47%
CYP2D6 inhibition - 0.9458 94.58%
CYP1A2 inhibition - 0.9180 91.80%
CYP2C8 inhibition + 0.8144 81.44%
CYP inhibitory promiscuity - 0.7526 75.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6848 68.48%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.8255 82.55%
Skin corrosion - 0.9691 96.91%
Ames mutagenesis + 0.6236 62.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7797 77.97%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.7946 79.46%
skin sensitisation - 0.9132 91.32%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8952 89.52%
Acute Oral Toxicity (c) IV 0.4763 47.63%
Estrogen receptor binding + 0.7932 79.32%
Androgen receptor binding + 0.7291 72.91%
Thyroid receptor binding - 0.5134 51.34%
Glucocorticoid receptor binding - 0.6674 66.74%
Aromatase binding + 0.5407 54.07%
PPAR gamma + 0.7126 71.26%
Honey bee toxicity - 0.6267 62.67%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7958 79.58%

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 99.50% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.58% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.36% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.04% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.02% 94.00%
CHEMBL220 P22303 Acetylcholinesterase 92.81% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.67% 97.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 92.08% 83.57%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.26% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.40% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.31% 95.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.16% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.99% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.13% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.58% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.32% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.20% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.67% 86.92%
CHEMBL1951 P21397 Monoamine oxidase A 83.41% 91.49%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.27% 95.83%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.24% 91.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.31% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.51% 93.10%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.31% 80.33%

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.
Gaillardia aristata

Cross-Links

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PubChem 163073763
LOTUS LTS0047570
wikiData Q105280804