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3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-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 5090be0e-4e05-430f-a380-a78d8a241a67
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)OC5C(C(C(CO5)O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)OC5C(C(C(CO5)O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
InChI InChI=1S/C32H38O18/c1-10-19(36)22(39)25(42)31(45-10)47-14-7-15(34)18-17(8-14)48-28(12-3-5-13(33)6-4-12)29(21(18)38)50-32-26(43)23(40)27(11(2)46-32)49-30-24(41)20(37)16(35)9-44-30/h3-8,10-11,16,19-20,22-27,30-37,39-43H,9H2,1-2H3
InChI Key JEQOCZRMZWZMMR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H38O18
Molecular Weight 710.60 g/mol
Exact Mass 710.20581436 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -2.25
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-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 + 0.6973 69.73%
Caco-2 - 0.9058 90.58%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6781 67.81%
OATP2B1 inhibitior - 0.5704 57.04%
OATP1B1 inhibitior + 0.9120 91.20%
OATP1B3 inhibitior + 0.8867 88.67%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8547 85.47%
P-glycoprotein inhibitior - 0.4555 45.55%
P-glycoprotein substrate + 0.5888 58.88%
CYP3A4 substrate + 0.6740 67.40%
CYP2C9 substrate - 0.7354 73.54%
CYP2D6 substrate - 0.8607 86.07%
CYP3A4 inhibition - 0.8819 88.19%
CYP2C9 inhibition - 0.9561 95.61%
CYP2C19 inhibition - 0.9454 94.54%
CYP2D6 inhibition - 0.9210 92.10%
CYP1A2 inhibition - 0.8694 86.94%
CYP2C8 inhibition + 0.7397 73.97%
CYP inhibitory promiscuity - 0.8878 88.78%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6803 68.03%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.8024 80.24%
Skin corrosion - 0.9528 95.28%
Ames mutagenesis + 0.6163 61.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7158 71.58%
Micronuclear + 0.7533 75.33%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.9233 92.33%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.9229 92.29%
Acute Oral Toxicity (c) III 0.6297 62.97%
Estrogen receptor binding + 0.7670 76.70%
Androgen receptor binding + 0.6337 63.37%
Thyroid receptor binding + 0.5270 52.70%
Glucocorticoid receptor binding + 0.5567 55.67%
Aromatase binding + 0.5265 52.65%
PPAR gamma + 0.7239 72.39%
Honey bee toxicity - 0.7316 73.16%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5050 50.50%
Fish aquatic toxicity + 0.8821 88.21%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.65% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.46% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.82% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.36% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.09% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.58% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.46% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.26% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.55% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 89.50% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.38% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.73% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.68% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.54% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.10% 96.09%
CHEMBL4208 P20618 Proteasome component C5 86.91% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.31% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.78% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.37% 97.36%
CHEMBL242 Q92731 Estrogen receptor beta 81.17% 98.35%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.58% 93.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.48% 94.45%

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.
Chenopodium murale

Cross-Links

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PubChem 162854183
LOTUS LTS0210925
wikiData Q105126354