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3-[6-[[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-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 4f6dce53-f252-4785-9738-4012decb7657
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-[6-[[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
InChI InChI=1S/C33H40O22/c1-8-18(39)29(54-32-25(46)23(44)20(41)15(6-34)52-32)27(48)31(50-8)49-7-16-21(42)24(45)26(47)33(53-16)55-30-22(43)17-11(36)4-10(35)5-14(17)51-28(30)9-2-12(37)19(40)13(38)3-9/h2-5,8,15-16,18,20-21,23-27,29,31-42,44-48H,6-7H2,1H3
InChI Key FLPLPRWHFWOHGV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O22
Molecular Weight 788.70 g/mol
Exact Mass 788.20112290 g/mol
Topological Polar Surface Area (TPSA) 365.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -4.16
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[6-[[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-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 - 0.8926 89.26%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6684 66.84%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior + 0.8361 83.61%
OATP1B3 inhibitior + 0.9642 96.42%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5370 53.70%
P-glycoprotein inhibitior + 0.5914 59.14%
P-glycoprotein substrate + 0.5909 59.09%
CYP3A4 substrate + 0.6571 65.71%
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 + 0.7752 77.52%
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 - 0.9021 90.21%
Skin irritation - 0.8374 83.74%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6416 64.16%
Micronuclear + 0.6333 63.33%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.9289 92.89%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8720 87.20%
Acute Oral Toxicity (c) III 0.5567 55.67%
Estrogen receptor binding + 0.7689 76.89%
Androgen receptor binding + 0.6003 60.03%
Thyroid receptor binding - 0.5075 50.75%
Glucocorticoid receptor binding + 0.5430 54.30%
Aromatase binding + 0.5778 57.78%
PPAR gamma + 0.7043 70.43%
Honey bee toxicity - 0.7480 74.80%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5550 55.50%
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 99.82% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.10% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.10% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.97% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 95.76% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.69% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.27% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 93.85% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.17% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.91% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.21% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.06% 95.56%
CHEMBL3194 P02766 Transthyretin 85.59% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.08% 99.15%
CHEMBL2424 Q04760 Glyoxalase I 83.24% 91.67%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.76% 94.42%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.12% 80.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.08% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.21% 97.09%

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.
Camellia sinensis

Cross-Links

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PubChem 163036194
LOTUS LTS0005188
wikiData Q104997338