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(2S)-2-[4-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-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 de12458a-2f3f-4c1c-9274-49b39d86969f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name (2S)-2-[4-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H34O15/c1-37-13-6-14(31)21-15(32)8-17(40-19(21)7-13)12-3-4-16(18(5-12)38-2)41-26-24(23(34)22(33)20(9-29)42-26)43-27-25(35)28(36,10-30)11-39-27/h3-7,17,20,22-27,29-31,33-36H,8-11H2,1-2H3/t17-,20+,22-,23-,24+,25+,26+,27-,28-/m0/s1
InChI Key ZCPYLKAFDGTUCY-XMRVSWLSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H34O15
Molecular Weight 610.60 g/mol
Exact Mass 610.18977037 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -1.24
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[4-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-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 + 0.6634 66.34%
Caco-2 - 0.8754 87.54%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6223 62.23%
OATP2B1 inhibitior - 0.8639 86.39%
OATP1B1 inhibitior + 0.8919 89.19%
OATP1B3 inhibitior + 0.9601 96.01%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7686 76.86%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.5272 52.72%
CYP3A4 substrate + 0.6940 69.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8457 84.57%
CYP3A4 inhibition - 0.8178 81.78%
CYP2C9 inhibition - 0.9078 90.78%
CYP2C19 inhibition - 0.8665 86.65%
CYP2D6 inhibition - 0.9193 91.93%
CYP1A2 inhibition - 0.8977 89.77%
CYP2C8 inhibition + 0.6206 62.06%
CYP inhibitory promiscuity - 0.7651 76.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5686 56.86%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9320 93.20%
Skin irritation - 0.8182 81.82%
Skin corrosion - 0.9454 94.54%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7385 73.85%
Micronuclear + 0.6733 67.33%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8795 87.95%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.4828 48.28%
Acute Oral Toxicity (c) III 0.6977 69.77%
Estrogen receptor binding + 0.8115 81.15%
Androgen receptor binding - 0.5495 54.95%
Thyroid receptor binding + 0.5730 57.30%
Glucocorticoid receptor binding + 0.6379 63.79%
Aromatase binding + 0.5790 57.90%
PPAR gamma + 0.7280 72.80%
Honey bee toxicity - 0.6703 67.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.7109 71.09%

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 99.14% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.95% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.57% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.13% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.28% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.09% 94.00%
CHEMBL4208 P20618 Proteasome component C5 94.31% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.28% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.13% 86.92%
CHEMBL2581 P07339 Cathepsin D 93.44% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.36% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.46% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.77% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.40% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.54% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.21% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.13% 97.36%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.79% 99.15%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.76% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.49% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.13% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.82% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.37% 99.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.37% 95.71%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.47% 92.68%

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 coloratum

Cross-Links

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PubChem 162911970
LOTUS LTS0130502
wikiData Q105371360