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(E)-3-[4-[(2S,3R,4S,5S,6S)-3-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-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 aa980416-ad79-4cc2-b2e4-c773e2f0497b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name (E)-3-[4-[(2S,3R,4S,5S,6S)-3-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
SMILES (Canonical) COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)O
SMILES (Isomeric) COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@H]4[C@H]([C@](CO4)(CO)O)O)O
InChI InChI=1S/C28H34O14/c1-37-16-9-18(32)21(19(10-16)38-2)17(31)8-5-14-3-6-15(7-4-14)40-26-24(23(34)22(33)20(11-29)41-26)42-27-25(35)28(36,12-30)13-39-27/h3-10,20,22-27,29-30,32-36H,11-13H2,1-2H3/b8-5+/t20-,22+,23-,24+,25+,26+,27-,28+/m0/s1
InChI Key OPOKVNGZZHTLNA-YLODTALASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H34O14
Molecular Weight 594.60 g/mol
Exact Mass 594.19485575 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -1.05
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-3-[4-[(2S,3R,4S,5S,6S)-3-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5591 55.91%
Caco-2 - 0.8819 88.19%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6642 66.42%
OATP2B1 inhibitior - 0.8520 85.20%
OATP1B1 inhibitior + 0.9108 91.08%
OATP1B3 inhibitior + 0.9625 96.25%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9221 92.21%
P-glycoprotein inhibitior + 0.6261 62.61%
P-glycoprotein substrate - 0.5450 54.50%
CYP3A4 substrate + 0.6661 66.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8614 86.14%
CYP3A4 inhibition - 0.8220 82.20%
CYP2C9 inhibition - 0.8907 89.07%
CYP2C19 inhibition - 0.8596 85.96%
CYP2D6 inhibition - 0.8941 89.41%
CYP1A2 inhibition - 0.8888 88.88%
CYP2C8 inhibition + 0.7110 71.10%
CYP inhibitory promiscuity - 0.7013 70.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5969 59.69%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9304 93.04%
Skin irritation - 0.8228 82.28%
Skin corrosion - 0.9416 94.16%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8076 80.76%
Micronuclear + 0.5333 53.33%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.7883 78.83%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7434 74.34%
Acute Oral Toxicity (c) III 0.7176 71.76%
Estrogen receptor binding + 0.7703 77.03%
Androgen receptor binding + 0.5532 55.32%
Thyroid receptor binding + 0.5813 58.13%
Glucocorticoid receptor binding - 0.4717 47.17%
Aromatase binding + 0.5989 59.89%
PPAR gamma + 0.7276 72.76%
Honey bee toxicity - 0.7614 76.14%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7915 79.15%

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 99.53% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.44% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.43% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.38% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 95.70% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.55% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.05% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.23% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.63% 86.33%
CHEMBL4208 P20618 Proteasome component C5 92.47% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.01% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.70% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.95% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.46% 95.89%
CHEMBL3194 P02766 Transthyretin 84.80% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.47% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.00% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.28% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.89% 91.03%
CHEMBL3401 O75469 Pregnane X receptor 81.85% 94.73%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.27% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 80.58% 91.19%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 80.44% 92.86%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.01% 94.00%

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.
Viscum album

Cross-Links

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PubChem 163006119
LOTUS LTS0057642
wikiData Q105196473