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(2S,3R,4S,5R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol

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 2dcacb3e-89a4-4c85-a1a6-9fcacd0f4b1c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name (2S,3R,4S,5R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H20O10/c1-28-16-4-9(2-3-12(16)23)20-17(31-21-19(27)18(26)14(25)8-29-21)7-11-13(24)5-10(22)6-15(11)30-20/h2-7,14,18-19,21,25-27H,8H2,1H3,(H2-,22,23,24)/p+1/t14-,18+,19-,21+/m1/s1
InChI Key KRUPPTWQKIEURV-WBHLOVLFSA-O
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C21H21O10+
Molecular Weight 433.40 g/mol
Exact Mass 433.11347186 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 1.32
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6389 63.89%
Caco-2 - 0.8057 80.57%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Nucleus 0.4280 42.80%
OATP2B1 inhibitior + 0.5780 57.80%
OATP1B1 inhibitior + 0.9307 93.07%
OATP1B3 inhibitior + 0.9529 95.29%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6829 68.29%
P-glycoprotein inhibitior - 0.5990 59.90%
P-glycoprotein substrate - 0.6452 64.52%
CYP3A4 substrate + 0.6181 61.81%
CYP2C9 substrate - 0.8069 80.69%
CYP2D6 substrate - 0.8024 80.24%
CYP3A4 inhibition - 0.9487 94.87%
CYP2C9 inhibition - 0.9227 92.27%
CYP2C19 inhibition - 0.8600 86.00%
CYP2D6 inhibition - 0.8596 85.96%
CYP1A2 inhibition - 0.8545 85.45%
CYP2C8 inhibition + 0.7985 79.85%
CYP inhibitory promiscuity - 0.8989 89.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5755 57.55%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8281 82.81%
Skin irritation - 0.7854 78.54%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis + 0.5446 54.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4686 46.86%
Micronuclear + 0.7259 72.59%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.9186 91.86%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.9026 90.26%
Acute Oral Toxicity (c) III 0.6553 65.53%
Estrogen receptor binding + 0.8395 83.95%
Androgen receptor binding + 0.6459 64.59%
Thyroid receptor binding + 0.6011 60.11%
Glucocorticoid receptor binding + 0.8329 83.29%
Aromatase binding + 0.6811 68.11%
PPAR gamma + 0.6381 63.81%
Honey bee toxicity - 0.7893 78.93%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5151 51.51%
Fish aquatic toxicity + 0.6766 67.66%

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 98.92% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.32% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.51% 94.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.20% 89.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.56% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.92% 99.15%
CHEMBL3438 Q05513 Protein kinase C zeta 89.95% 88.48%
CHEMBL1951 P21397 Monoamine oxidase A 88.69% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.01% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.93% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.76% 95.78%
CHEMBL204 P00734 Thrombin 86.62% 96.01%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.55% 95.89%
CHEMBL2581 P07339 Cathepsin D 85.54% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.83% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.86% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.30% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.27% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.20% 97.09%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.74% 95.53%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 81.65% 89.32%
CHEMBL4208 P20618 Proteasome component C5 81.16% 90.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 80.06% 82.67%

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.
There are no matching plants.

Cross-Links

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PubChem 154497175
LOTUS LTS0011635
wikiData Q105145247