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3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-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 eeeb50df-a405-4b5b-8391-26cc3d637369
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C39H50O27/c1-9-32(64-37-29(55)25(51)21(47)16(6-40)61-37)28(54)31(57)36(58-9)59-11-4-12(43)19-15(5-11)60-33(10-2-13(44)20(46)14(45)3-10)34(24(19)50)65-39-35(27(53)23(49)18(8-42)63-39)66-38-30(56)26(52)22(48)17(7-41)62-38/h2-5,9,16-18,21-23,25-32,35-49,51-57H,6-8H2,1H3
InChI Key CLPBFJUHEFMKAV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O27
Molecular Weight 950.80 g/mol
Exact Mass 950.25394631 g/mol
Topological Polar Surface Area (TPSA) 444.00 Ų
XlogP -4.50
Atomic LogP (AlogP) -6.68
H-Bond Acceptor 27
H-Bond Donor 17
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-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 - 0.8835 88.35%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6684 66.84%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8887 88.87%
OATP1B3 inhibitior + 0.9642 96.42%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7966 79.66%
P-glycoprotein inhibitior + 0.6646 66.46%
P-glycoprotein substrate - 0.5092 50.92%
CYP3A4 substrate + 0.6548 65.48%
CYP2C9 substrate - 0.6847 68.47%
CYP2D6 substrate - 0.8618 86.18%
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 + 0.7158 71.58%
CYP inhibitory promiscuity - 0.6991 69.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6759 67.59%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.8374 83.74%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis + 0.5299 52.99%
Human Ether-a-go-go-Related Gene inhibition + 0.8228 82.28%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9289 92.89%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8890 88.90%
Acute Oral Toxicity (c) III 0.5567 55.67%
Estrogen receptor binding + 0.7913 79.13%
Androgen receptor binding + 0.6296 62.96%
Thyroid receptor binding + 0.5319 53.19%
Glucocorticoid receptor binding - 0.4923 49.23%
Aromatase binding + 0.5416 54.16%
PPAR gamma + 0.7387 73.87%
Honey bee toxicity - 0.7263 72.63%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5350 53.50%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.77% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.26% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 97.24% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.43% 94.00%
CHEMBL2581 P07339 Cathepsin D 96.11% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.56% 97.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.16% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 93.82% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.71% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.56% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.57% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.38% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.59% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.88% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.64% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.34% 96.21%
CHEMBL3194 P02766 Transthyretin 82.28% 90.71%
CHEMBL4208 P20618 Proteasome component C5 80.81% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.34% 86.92%

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.
Embelia keniensis

Cross-Links

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PubChem 162999509
LOTUS LTS0260463
wikiData Q104963762