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[5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] hydrogen sulfate

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 ab0ddf6f-99c8-45ba-ac6d-22157503aa4d
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] hydrogen sulfate
SMILES (Canonical) COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
SMILES (Isomeric) COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
InChI InChI=1S/C22H22O15S/c1-33-12-3-2-8(4-10(12)24)20-21(36-22-19(29)18(28)16(26)14(7-23)35-22)17(27)15-11(25)5-9(6-13(15)34-20)37-38(30,31)32/h2-6,14,16,18-19,22-26,28-29H,7H2,1H3,(H,30,31,32)
InChI Key HDCDAUMQECHFOE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H22O15S
Molecular Weight 558.50 g/mol
Exact Mass 558.06794116 g/mol
Topological Polar Surface Area (TPSA) 247.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.76
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4777 47.77%
Caco-2 - 0.8826 88.26%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4676 46.76%
OATP2B1 inhibitior - 0.5544 55.44%
OATP1B1 inhibitior + 0.9353 93.53%
OATP1B3 inhibitior + 0.9450 94.50%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.6394 63.94%
P-glycoprotein inhibitior - 0.5090 50.90%
P-glycoprotein substrate - 0.5550 55.50%
CYP3A4 substrate + 0.6457 64.57%
CYP2C9 substrate - 0.8302 83.02%
CYP2D6 substrate - 0.8561 85.61%
CYP3A4 inhibition - 0.9007 90.07%
CYP2C9 inhibition - 0.8057 80.57%
CYP2C19 inhibition - 0.8239 82.39%
CYP2D6 inhibition - 0.8878 88.78%
CYP1A2 inhibition - 0.7288 72.88%
CYP2C8 inhibition + 0.8233 82.33%
CYP inhibitory promiscuity - 0.8727 87.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5743 57.43%
Carcinogenicity (trinary) Non-required 0.6311 63.11%
Eye corrosion - 0.9677 96.77%
Eye irritation - 0.8763 87.63%
Skin irritation - 0.7862 78.62%
Skin corrosion - 0.9024 90.24%
Ames mutagenesis + 0.5682 56.82%
Human Ether-a-go-go-Related Gene inhibition + 0.7342 73.42%
Micronuclear + 0.8233 82.33%
Hepatotoxicity - 0.6198 61.98%
skin sensitisation - 0.8538 85.38%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.7283 72.83%
Acute Oral Toxicity (c) III 0.5737 57.37%
Estrogen receptor binding + 0.7587 75.87%
Androgen receptor binding + 0.6658 66.58%
Thyroid receptor binding - 0.5820 58.20%
Glucocorticoid receptor binding + 0.6387 63.87%
Aromatase binding - 0.5886 58.86%
PPAR gamma + 0.5406 54.06%
Honey bee toxicity - 0.7646 76.46%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9402 94.02%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.32% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.55% 94.00%
CHEMBL2581 P07339 Cathepsin D 96.92% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.90% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.18% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.81% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.11% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.43% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 91.39% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.32% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.03% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.46% 99.17%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 87.66% 95.53%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.13% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.92% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.28% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 84.68% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.90% 92.94%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.56% 95.83%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.43% 96.21%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.05% 95.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.92% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.71% 94.33%
CHEMBL3194 P02766 Transthyretin 80.53% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 80.12% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.06% 95.89%

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.
Persicaria hydropiper

Cross-Links

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PubChem 74978284
LOTUS LTS0160037
wikiData Q105026255