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3-[6-[[3-[4-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-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 af773b86-197a-4e49-b728-fbedca1d4ee4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-[6-[[3-[4-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H48O23/c1-14-22(42)26(46)30(61-36-32(49)38(51,13-56-36)12-55-35-31(48)37(50,10-39)11-54-35)34(57-14)53-9-20-23(43)25(45)27(47)33(59-20)60-29-24(44)21-18(41)7-17(52-2)8-19(21)58-28(29)15-3-5-16(40)6-4-15/h3-8,14,20,22-23,25-27,30-36,39-43,45-51H,9-13H2,1-2H3
InChI Key HMJJKIPPFMKRSK-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) 352.00 Ų
XlogP -3.60
Atomic LogP (AlogP) -4.16
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[6-[[3-[4-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-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 + 0.6887 68.87%
Caco-2 - 0.8784 87.84%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6723 67.23%
OATP2B1 inhibitior - 0.8659 86.59%
OATP1B1 inhibitior + 0.8726 87.26%
OATP1B3 inhibitior + 0.9577 95.77%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7072 70.72%
P-glycoprotein inhibitior + 0.7059 70.59%
P-glycoprotein substrate + 0.6902 69.02%
CYP3A4 substrate + 0.7047 70.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.8528 85.28%
CYP2C9 inhibition - 0.9101 91.01%
CYP2C19 inhibition - 0.8532 85.32%
CYP2D6 inhibition - 0.9176 91.76%
CYP1A2 inhibition - 0.9039 90.39%
CYP2C8 inhibition + 0.8019 80.19%
CYP inhibitory promiscuity - 0.8191 81.91%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6033 60.33%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.8219 82.19%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6959 69.59%
Micronuclear + 0.5874 58.74%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8758 87.58%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8947 89.47%
Acute Oral Toxicity (c) III 0.6058 60.58%
Estrogen receptor binding + 0.8172 81.72%
Androgen receptor binding + 0.6981 69.81%
Thyroid receptor binding + 0.5433 54.33%
Glucocorticoid receptor binding + 0.6305 63.05%
Aromatase binding + 0.6504 65.04%
PPAR gamma + 0.7510 75.10%
Honey bee toxicity - 0.7184 71.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8108 81.08%

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 99.78% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.75% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.49% 94.00%
CHEMBL2581 P07339 Cathepsin D 96.20% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 96.00% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.47% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.88% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.30% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.78% 99.15%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.73% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.39% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.96% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.86% 86.92%
CHEMBL1951 P21397 Monoamine oxidase A 88.04% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.40% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 87.26% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.92% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.91% 95.89%
CHEMBL4208 P20618 Proteasome component C5 86.86% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.81% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.15% 95.83%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.46% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.96% 95.89%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 84.78% 96.69%
CHEMBL242 Q92731 Estrogen receptor beta 84.08% 98.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.18% 99.17%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 82.26% 95.53%
CHEMBL1907 P15144 Aminopeptidase N 81.85% 93.31%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.76% 94.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.36% 95.71%

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.
Viscum angulatum

Cross-Links

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PubChem 73820746
LOTUS LTS0064271
wikiData Q105030535