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[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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 eb4f5479-5303-458a-a04f-e010b20a958c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H24O16/c29-11-6-14(32)19-17(7-11)42-25(9-1-2-12(30)13(31)3-9)26(22(19)37)44-28-24(39)23(38)21(36)18(43-28)8-41-27(40)10-4-15(33)20(35)16(34)5-10/h1-7,18,21,23-24,28-36,38-39H,8H2/t18-,21+,23+,24-,28-/m1/s1
InChI Key FMQQLXJREAGPHS-KBMCGHCYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H24O16
Molecular Weight 616.50 g/mol
Exact Mass 616.10643467 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.44
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6055 60.55%
Caco-2 - 0.9077 90.77%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6349 63.49%
OATP2B1 inhibitior - 0.5506 55.06%
OATP1B1 inhibitior + 0.8089 80.89%
OATP1B3 inhibitior + 0.9474 94.74%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.5720 57.20%
P-glycoprotein inhibitior + 0.6434 64.34%
P-glycoprotein substrate - 0.6358 63.58%
CYP3A4 substrate + 0.6642 66.42%
CYP2C9 substrate - 0.6458 64.58%
CYP2D6 substrate - 0.8669 86.69%
CYP3A4 inhibition - 0.9135 91.35%
CYP2C9 inhibition - 0.8848 88.48%
CYP2C19 inhibition - 0.9087 90.87%
CYP2D6 inhibition - 0.9593 95.93%
CYP1A2 inhibition - 0.9330 93.30%
CYP2C8 inhibition + 0.9374 93.74%
CYP inhibitory promiscuity - 0.8642 86.42%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6994 69.94%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.8665 86.65%
Skin irritation - 0.8191 81.91%
Skin corrosion - 0.9613 96.13%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3975 39.75%
Micronuclear + 0.7292 72.92%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.9218 92.18%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9683 96.83%
Acute Oral Toxicity (c) III 0.4217 42.17%
Estrogen receptor binding + 0.7358 73.58%
Androgen receptor binding + 0.7780 77.80%
Thyroid receptor binding - 0.5194 51.94%
Glucocorticoid receptor binding + 0.6182 61.82%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6645 66.45%
Honey bee toxicity - 0.7906 79.06%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6050 60.50%
Fish aquatic toxicity + 0.9242 92.42%

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 99.65% 91.11%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 98.82% 95.64%
CHEMBL1951 P21397 Monoamine oxidase A 97.69% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.80% 89.00%
CHEMBL3194 P02766 Transthyretin 95.48% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.70% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.19% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.96% 99.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.80% 83.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.12% 95.17%
CHEMBL2581 P07339 Cathepsin D 91.10% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.83% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.45% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.23% 95.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.07% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.64% 94.42%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.50% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.98% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 83.36% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.35% 97.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 83.01% 80.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.68% 99.23%
CHEMBL4208 P20618 Proteasome component C5 81.54% 90.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.79% 80.78%
CHEMBL1900 P15121 Aldose reductase 80.35% 92.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.25% 94.33%

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.
Tellima grandiflora

Cross-Links

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PubChem 162851080
LOTUS LTS0031208
wikiData Q104997978