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(2S,3S,4S,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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 c0e56976-06fc-430e-821f-c3f7dc50d0eb
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
IUPAC Name (2S,3S,4S,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H32O18/c1-41-11-4-3-9(5-12(11)42-2)25-21(35)18(32)16-13(44-25)6-10(43-28-24(38)20(34)22(36)26(47-28)27(39)40)7-14(16)45-29-23(37)19(33)17(31)15(8-30)46-29/h3-7,15,17,19-20,22-24,26,28-31,33-38H,8H2,1-2H3,(H,39,40)/t15-,17-,19+,20+,22+,23-,24-,26+,28-,29-/m1/s1
InChI Key LRGSZBPJHRDTSP-IJAIKXGBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H32O18
Molecular Weight 668.60 g/mol
Exact Mass 668.15886417 g/mol
Topological Polar Surface Area (TPSA) 281.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -2.37
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4S,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6066 60.66%
Caco-2 - 0.9024 90.24%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5789 57.89%
OATP2B1 inhibitior - 0.5695 56.95%
OATP1B1 inhibitior + 0.9115 91.15%
OATP1B3 inhibitior + 0.9761 97.61%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7430 74.30%
P-glycoprotein inhibitior + 0.5936 59.36%
P-glycoprotein substrate - 0.6444 64.44%
CYP3A4 substrate + 0.6472 64.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8655 86.55%
CYP3A4 inhibition - 0.8925 89.25%
CYP2C9 inhibition - 0.9040 90.40%
CYP2C19 inhibition - 0.9391 93.91%
CYP2D6 inhibition - 0.9601 96.01%
CYP1A2 inhibition - 0.9300 93.00%
CYP2C8 inhibition + 0.8435 84.35%
CYP inhibitory promiscuity - 0.8415 84.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7305 73.05%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9109 91.09%
Skin irritation - 0.8464 84.64%
Skin corrosion - 0.9565 95.65%
Ames mutagenesis - 0.5564 55.64%
Human Ether-a-go-go-Related Gene inhibition + 0.8041 80.41%
Micronuclear + 0.6733 67.33%
Hepatotoxicity - 0.7448 74.48%
skin sensitisation - 0.9405 94.05%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9498 94.98%
Acute Oral Toxicity (c) III 0.6381 63.81%
Estrogen receptor binding + 0.8103 81.03%
Androgen receptor binding + 0.5501 55.01%
Thyroid receptor binding - 0.5058 50.58%
Glucocorticoid receptor binding + 0.6035 60.35%
Aromatase binding - 0.5067 50.67%
PPAR gamma + 0.6412 64.12%
Honey bee toxicity - 0.7723 77.23%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8147 81.47%

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 98.13% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.85% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.85% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.36% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.58% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.14% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.07% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.68% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.30% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.20% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 86.26% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.02% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.86% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.67% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.86% 95.50%
CHEMBL3194 P02766 Transthyretin 82.70% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.49% 95.78%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.37% 95.64%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.58% 96.21%
CHEMBL1951 P21397 Monoamine oxidase A 81.10% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.61% 90.71%

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.
Alyssum turkestanicum

Cross-Links

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PubChem 102273878
LOTUS LTS0246506
wikiData Q105156125