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[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)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 d7fe1b11-e313-4c28-9e05-dba16a137910
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36O20/c37-11-22-26(46)29(49)33(54-24(45)6-2-13-1-4-16(40)18(42)7-13)35(52-22)56-34-30(50)27(47)23(12-38)53-36(34)55-32-28(48)25-20(44)9-15(39)10-21(25)51-31(32)14-3-5-17(41)19(43)8-14/h1-10,22-23,26-27,29-30,33-44,46-47,49-50H,11-12H2/b6-2+/t22-,23-,26-,27-,29+,30+,33-,34-,35+,36+/m1/s1
InChI Key NWOCYFGKUMMLPD-ZJNIXLGPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36O20
Molecular Weight 788.70 g/mol
Exact Mass 788.17999353 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -1.04
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)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 - 0.5570 55.70%
Caco-2 - 0.9029 90.29%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5040 50.40%
OATP2B1 inhibitior - 0.5718 57.18%
OATP1B1 inhibitior + 0.8813 88.13%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.5585 55.85%
P-glycoprotein inhibitior + 0.6342 63.42%
P-glycoprotein substrate - 0.5545 55.45%
CYP3A4 substrate + 0.6859 68.59%
CYP2C9 substrate - 0.8109 81.09%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition - 0.9209 92.09%
CYP2C9 inhibition - 0.8990 89.90%
CYP2C19 inhibition - 0.8708 87.08%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition - 0.9325 93.25%
CYP2C8 inhibition + 0.8964 89.64%
CYP inhibitory promiscuity - 0.7843 78.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6850 68.50%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.8335 83.35%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis + 0.5963 59.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4038 40.38%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.5071 50.71%
skin sensitisation - 0.8754 87.54%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9628 96.28%
Acute Oral Toxicity (c) IV 0.4410 44.10%
Estrogen receptor binding + 0.7922 79.22%
Androgen receptor binding + 0.7006 70.06%
Thyroid receptor binding + 0.5161 51.61%
Glucocorticoid receptor binding - 0.5149 51.49%
Aromatase binding + 0.5871 58.71%
PPAR gamma + 0.7249 72.49%
Honey bee toxicity - 0.6667 66.67%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9324 93.24%

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 99.82% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.03% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.83% 89.00%
CHEMBL3194 P02766 Transthyretin 96.34% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.88% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.56% 94.45%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.96% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.79% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.31% 98.95%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 91.40% 80.78%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.21% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.79% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.78% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.54% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.28% 86.92%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.97% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.80% 96.09%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 84.55% 88.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.47% 97.09%
CHEMBL1929 P47989 Xanthine dehydrogenase 84.31% 96.12%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.99% 95.78%
CHEMBL4208 P20618 Proteasome component C5 81.39% 90.00%

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.
Ranunculus peltatus

Cross-Links

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PubChem 100927064
LOTUS LTS0261804
wikiData Q105186714