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

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 626565cd-0112-4381-916d-3ba0ee296f54
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H24O15/c29-12-3-1-10(5-14(12)31)17-7-16(33)21-18(41-17)8-19(22(34)24(21)36)42-28-26(38)25(37)23(35)20(43-28)9-40-27(39)11-2-4-13(30)15(32)6-11/h1-8,20,23,25-26,28-32,34-38H,9H2/t20-,23-,25+,26-,28-/m1/s1
InChI Key KJMPVIYWCMZMTQ-BYLPOJRRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H24O15
Molecular Weight 600.50 g/mol
Exact Mass 600.11152005 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.74
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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

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 - 0.9093 90.93%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6349 63.49%
OATP2B1 inhibitior - 0.5533 55.33%
OATP1B1 inhibitior + 0.8340 83.40%
OATP1B3 inhibitior + 0.9474 94.74%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.6160 61.60%
P-glycoprotein inhibitior + 0.5953 59.53%
P-glycoprotein substrate - 0.6490 64.90%
CYP3A4 substrate + 0.6271 62.71%
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 + 0.8514 85.14%
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 - 0.8716 87.16%
Skin irritation - 0.8191 81.91%
Skin corrosion - 0.9613 96.13%
Ames mutagenesis - 0.5164 51.64%
Human Ether-a-go-go-Related Gene inhibition - 0.4266 42.66%
Micronuclear + 0.7292 72.92%
Hepatotoxicity - 0.8196 81.96%
skin sensitisation - 0.9218 92.18%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9633 96.33%
Acute Oral Toxicity (c) III 0.4217 42.17%
Estrogen receptor binding + 0.7083 70.83%
Androgen receptor binding + 0.8024 80.24%
Thyroid receptor binding + 0.5336 53.36%
Glucocorticoid receptor binding + 0.6072 60.72%
Aromatase binding - 0.4865 48.65%
PPAR gamma + 0.6669 66.69%
Honey bee toxicity - 0.7075 70.75%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6449 64.49%
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 99.28% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.04% 91.49%
CHEMBL220 P22303 Acetylcholinesterase 96.50% 94.45%
CHEMBL3194 P02766 Transthyretin 95.84% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.21% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.91% 94.00%
CHEMBL2581 P07339 Cathepsin D 94.81% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.81% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.89% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.14% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.83% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.94% 86.92%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.31% 83.57%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.48% 95.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.42% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.93% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.56% 83.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.38% 95.83%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.28% 95.17%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.76% 80.78%
CHEMBL3401 O75469 Pregnane X receptor 83.65% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.89% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.42% 96.90%
CHEMBL3891 P07384 Calpain 1 82.03% 93.04%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.00% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 81.83% 92.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.13% 89.34%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 81.08% 89.23%

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.
Veronica thymoides

Cross-Links

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PubChem 11444791
LOTUS LTS0232784
wikiData Q105141892