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5,7-dihydroxy-2-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 a4a95fdd-d70a-45cd-8932-f846f9a477b8
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 5,7-dihydroxy-2-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=C(C=C(C=C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=C(C=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C38H48O26/c1-9-19(43)23(47)28(52)35(57-9)63-38-31(55)26(50)30(54)37(64-38)62-33-22(46)18-14(42)4-10(40)5-15(18)59-32(33)12-3-2-11(6-13(12)41)58-36-29(53)25(49)21(45)17(61-36)8-56-34-27(51)24(48)20(44)16(7-39)60-34/h2-6,9,16-17,19-21,23-31,34-45,47-55H,7-8H2,1H3/t9-,16+,17+,19+,20+,21+,23-,24-,25-,26+,27+,28+,29+,30+,31-,34+,35-,36+,37+,38-/m0/s1
InChI Key JAWKJCTZBSHWDG-IFYVOYCCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H48O26
Molecular Weight 920.80 g/mol
Exact Mass 920.24338163 g/mol
Topological Polar Surface Area (TPSA) 424.00 Ų
XlogP -5.10
Atomic LogP (AlogP) -6.43
H-Bond Acceptor 26
H-Bond Donor 16
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,7-dihydroxy-2-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 - 0.5372 53.72%
Caco-2 - 0.8851 88.51%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6684 66.84%
OATP2B1 inhibitior - 0.8550 85.50%
OATP1B1 inhibitior + 0.8252 82.52%
OATP1B3 inhibitior + 0.9642 96.42%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7539 75.39%
P-glycoprotein inhibitior + 0.6596 65.96%
P-glycoprotein substrate + 0.5793 57.93%
CYP3A4 substrate + 0.6708 67.08%
CYP2C9 substrate - 0.6986 69.86%
CYP2D6 substrate - 0.8617 86.17%
CYP3A4 inhibition - 0.9550 95.50%
CYP2C9 inhibition - 0.9252 92.52%
CYP2C19 inhibition - 0.9129 91.29%
CYP2D6 inhibition - 0.9613 96.13%
CYP1A2 inhibition - 0.8948 89.48%
CYP2C8 inhibition + 0.7307 73.07%
CYP inhibitory promiscuity - 0.6991 69.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6759 67.59%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9020 90.20%
Skin irritation - 0.8374 83.74%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7637 76.37%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.9289 92.89%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8219 82.19%
Acute Oral Toxicity (c) III 0.5567 55.67%
Estrogen receptor binding + 0.7819 78.19%
Androgen receptor binding + 0.5557 55.57%
Thyroid receptor binding + 0.5603 56.03%
Glucocorticoid receptor binding + 0.5387 53.87%
Aromatase binding - 0.4860 48.60%
PPAR gamma + 0.7330 73.30%
Honey bee toxicity - 0.7505 75.05%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5850 58.50%
Fish aquatic toxicity + 0.8024 80.24%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.87% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.62% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.75% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.29% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.86% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.34% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 92.80% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.75% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.91% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.84% 95.56%
CHEMBL4208 P20618 Proteasome component C5 90.72% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.34% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.03% 96.09%
CHEMBL3194 P02766 Transthyretin 86.89% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.46% 86.92%
CHEMBL226 P30542 Adenosine A1 receptor 85.38% 95.93%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.48% 95.64%
CHEMBL220 P22303 Acetylcholinesterase 82.78% 94.45%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.96% 95.83%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.63% 96.21%

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.
Prunus avium

Cross-Links

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PubChem 162979621
LOTUS LTS0000959
wikiData Q105124105