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3-[4,5-Dihydroxy-6-methyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-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 b8bb1c08-3561-47d2-9eda-461213b9385f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[4,5-dihydroxy-6-methyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)32(46-10)48-14-7-15(36)18-16(8-14)49-27(12-3-5-13(35)6-4-12)28(22(18)40)52-33-30(24(42)20(38)11(2)47-33)51-29-25(43)21(39)17(9-34)50-31(29)45/h3-8,10-11,17,19-21,23-26,29-39,41-45H,9H2,1-2H3
InChI Key CECKUKLQLNTQAZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O19
Molecular Weight 740.70 g/mol
Exact Mass 740.21637904 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.89
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4,5-Dihydroxy-6-methyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-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 - 0.5000 50.00%
Caco-2 - 0.9083 90.83%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6981 69.81%
OATP2B1 inhibitior - 0.7104 71.04%
OATP1B1 inhibitior + 0.8964 89.64%
OATP1B3 inhibitior + 0.9477 94.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9055 90.55%
P-glycoprotein inhibitior - 0.4567 45.67%
P-glycoprotein substrate + 0.5256 52.56%
CYP3A4 substrate + 0.6607 66.07%
CYP2C9 substrate - 0.6586 65.86%
CYP2D6 substrate - 0.8588 85.88%
CYP3A4 inhibition - 0.9100 91.00%
CYP2C9 inhibition - 0.9357 93.57%
CYP2C19 inhibition - 0.9406 94.06%
CYP2D6 inhibition - 0.9617 96.17%
CYP1A2 inhibition - 0.8781 87.81%
CYP2C8 inhibition + 0.7887 78.87%
CYP inhibitory promiscuity - 0.7096 70.96%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7308 73.08%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9073 90.73%
Skin irritation - 0.8344 83.44%
Skin corrosion - 0.9632 96.32%
Ames mutagenesis + 0.5363 53.63%
Human Ether-a-go-go-Related Gene inhibition + 0.6838 68.38%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9362 93.62%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8974 89.74%
Acute Oral Toxicity (c) III 0.6105 61.05%
Estrogen receptor binding + 0.8020 80.20%
Androgen receptor binding + 0.6554 65.54%
Thyroid receptor binding + 0.5470 54.70%
Glucocorticoid receptor binding + 0.5579 55.79%
Aromatase binding + 0.5299 52.99%
PPAR gamma + 0.7263 72.63%
Honey bee toxicity - 0.7505 75.05%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8583 85.83%

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 99.32% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.74% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.53% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.26% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.83% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.60% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.81% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.57% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.29% 85.14%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.89% 95.64%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.85% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.64% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.17% 93.10%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.96% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.78% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.03% 95.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.36% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.67% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.95% 95.89%
CHEMBL3194 P02766 Transthyretin 82.68% 90.71%
CHEMBL242 Q92731 Estrogen receptor beta 81.71% 98.35%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.15% 95.83%
CHEMBL4208 P20618 Proteasome component C5 80.05% 90.00%

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.
Arabidopsis thaliana

Cross-Links

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PubChem 162997173
LOTUS LTS0245685
wikiData Q104955439