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3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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 6eb6369c-2d60-48c2-ad23-d6b7985660ec
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical) C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O
InChI InChI=1S/C33H40O21/c34-7-15-19(39)22(42)25(45)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)30(21(18)41)54-33-27(47)24(44)29(17(9-36)52-33)53-32-26(46)23(43)20(40)16(8-35)51-32/h1-6,15-17,19-20,22-27,29,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,22+,23+,24-,25-,26-,27-,29-,31-,32+,33+/m1/s1
InChI Key KWBJHFZVVWEUTI-JSXPJZBBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O21
Molecular Weight 772.70 g/mol
Exact Mass 772.20620828 g/mol
Topological Polar Surface Area (TPSA) 345.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -4.95
H-Bond Acceptor 21
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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 - 0.5736 57.36%
Caco-2 - 0.9107 91.07%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.5848 58.48%
OATP2B1 inhibitior - 0.7068 70.68%
OATP1B1 inhibitior + 0.9187 91.87%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8421 84.21%
P-glycoprotein inhibitior + 0.5864 58.64%
P-glycoprotein substrate - 0.7109 71.09%
CYP3A4 substrate + 0.6399 63.99%
CYP2C9 substrate - 0.6762 67.62%
CYP2D6 substrate - 0.8575 85.75%
CYP3A4 inhibition - 0.9390 93.90%
CYP2C9 inhibition - 0.9315 93.15%
CYP2C19 inhibition - 0.9047 90.47%
CYP2D6 inhibition - 0.9458 94.58%
CYP1A2 inhibition - 0.9180 91.80%
CYP2C8 inhibition + 0.7722 77.22%
CYP inhibitory promiscuity - 0.7526 75.26%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6848 68.48%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.8980 89.80%
Skin irritation - 0.8255 82.55%
Skin corrosion - 0.9691 96.91%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7647 76.47%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.7696 76.96%
skin sensitisation - 0.9132 91.32%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8525 85.25%
Acute Oral Toxicity (c) IV 0.4763 47.63%
Estrogen receptor binding + 0.7909 79.09%
Androgen receptor binding + 0.6724 67.24%
Thyroid receptor binding + 0.5141 51.41%
Glucocorticoid receptor binding - 0.6224 62.24%
Aromatase binding + 0.5503 55.03%
PPAR gamma + 0.7221 72.21%
Honey bee toxicity - 0.6543 65.43%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5350 53.50%
Fish aquatic toxicity + 0.7958 79.58%

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 99.34% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.01% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.61% 94.00%
CHEMBL2581 P07339 Cathepsin D 94.91% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.75% 95.64%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.58% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 90.57% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 90.42% 91.49%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.47% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.38% 94.45%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.14% 95.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.06% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.69% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.57% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.29% 85.14%
CHEMBL3194 P02766 Transthyretin 85.19% 90.71%
CHEMBL242 Q92731 Estrogen receptor beta 83.67% 98.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.90% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.31% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.91% 96.09%

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.
Equisetum hyemale
Sorbaria sorbifolia

Cross-Links

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PubChem 11968664
NPASS NPC34282