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[(2S,3S,4S,5S,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

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 6223f8f0-5069-45e5-954a-f20fc472e407
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2S,3S,4S,5S,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H50O25/c1-15-29(50)34(55)37(58)42(63-15)64-18-11-21(48)28-22(12-18)65-39(17-5-6-19(46)20(47)10-17)40(33(28)54)68-44-41(36(57)31(52)25(13-45)66-44)69-43-38(59)35(56)32(53)26(67-43)14-62-27(49)7-4-16-8-23(60-2)30(51)24(9-16)61-3/h4-12,15,25-26,29,31-32,34-38,41-48,50-53,55-59H,13-14H2,1-3H3/b7-4+/t15-,25+,26-,29-,31+,32+,34+,35-,36-,37-,38-,41+,42-,43-,44-/m0/s1
InChI Key RWOROKYFJDCRSX-NCECAZFUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H50O25
Molecular Weight 978.90 g/mol
Exact Mass 978.26411708 g/mol
Topological Polar Surface Area (TPSA) 389.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -2.23
H-Bond Acceptor 25
H-Bond Donor 13
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4S,5S,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5284 52.84%
Caco-2 - 0.8726 87.26%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.4963 49.63%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8844 88.44%
OATP1B3 inhibitior + 0.9721 97.21%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6594 65.94%
P-glycoprotein inhibitior + 0.7289 72.89%
P-glycoprotein substrate + 0.6950 69.50%
CYP3A4 substrate + 0.7064 70.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8689 86.89%
CYP3A4 inhibition - 0.9320 93.20%
CYP2C9 inhibition - 0.8977 89.77%
CYP2C19 inhibition - 0.9209 92.09%
CYP2D6 inhibition - 0.9517 95.17%
CYP1A2 inhibition - 0.9398 93.98%
CYP2C8 inhibition + 0.8728 87.28%
CYP inhibitory promiscuity - 0.7831 78.31%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6541 65.41%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.8479 84.79%
Skin corrosion - 0.9548 95.48%
Ames mutagenesis - 0.5801 58.01%
Human Ether-a-go-go-Related Gene inhibition + 0.7511 75.11%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8995 89.95%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9726 97.26%
Acute Oral Toxicity (c) III 0.6211 62.11%
Estrogen receptor binding + 0.8032 80.32%
Androgen receptor binding + 0.6212 62.12%
Thyroid receptor binding + 0.5594 55.94%
Glucocorticoid receptor binding + 0.6529 65.29%
Aromatase binding + 0.6169 61.69%
PPAR gamma + 0.7568 75.68%
Honey bee toxicity - 0.6456 64.56%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9012 90.12%

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 99.83% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.62% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.19% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.66% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.75% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.67% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.22% 96.09%
CHEMBL3194 P02766 Transthyretin 93.76% 90.71%
CHEMBL2581 P07339 Cathepsin D 92.94% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.47% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.38% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.10% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 91.69% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.40% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.08% 97.09%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 89.31% 80.78%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.15% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.13% 99.15%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.94% 94.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.54% 95.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.86% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.14% 95.89%

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.
Elaeagnus bockii

Cross-Links

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PubChem 163105889
LOTUS LTS0065589
wikiData Q105246644