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3,5,6-Trihydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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 c5af37c4-5d4f-43c8-87a0-9c5b66cf30ff
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3,5,6-trihydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical) COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
SMILES (Isomeric) COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
InChI InChI=1S/C22H22O12/c1-31-9-4-2-8(3-5-9)21-19(29)17(27)13-10(32-21)6-11(14(24)16(13)26)33-22-20(30)18(28)15(25)12(7-23)34-22/h2-6,12,15,18,20,22-26,28-30H,7H2,1H3
InChI Key ZJEAJHNKCFZPND-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H22O12
Molecular Weight 478.40 g/mol
Exact Mass 478.11112613 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -0.24
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,5,6-Trihydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4855 48.55%
Caco-2 - 0.9256 92.56%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6190 61.90%
OATP2B1 inhibitior + 0.5991 59.91%
OATP1B1 inhibitior + 0.8778 87.78%
OATP1B3 inhibitior + 0.9740 97.40%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6348 63.48%
P-glycoprotein inhibitior - 0.6943 69.43%
P-glycoprotein substrate - 0.6386 63.86%
CYP3A4 substrate + 0.6316 63.16%
CYP2C9 substrate - 0.8415 84.15%
CYP2D6 substrate - 0.8515 85.15%
CYP3A4 inhibition - 0.9108 91.08%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9173 91.73%
CYP2D6 inhibition - 0.9514 95.14%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.7555 75.55%
CYP inhibitory promiscuity - 0.7292 72.92%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6890 68.90%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8528 85.28%
Skin irritation - 0.8153 81.53%
Skin corrosion - 0.9600 96.00%
Ames mutagenesis + 0.6136 61.36%
Human Ether-a-go-go-Related Gene inhibition - 0.4528 45.28%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.7948 79.48%
skin sensitisation - 0.9373 93.73%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.9086 90.86%
Acute Oral Toxicity (c) III 0.6624 66.24%
Estrogen receptor binding + 0.8387 83.87%
Androgen receptor binding + 0.7144 71.44%
Thyroid receptor binding + 0.5886 58.86%
Glucocorticoid receptor binding + 0.6920 69.20%
Aromatase binding + 0.6817 68.17%
PPAR gamma + 0.7509 75.09%
Honey bee toxicity - 0.7758 77.58%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5649 56.49%
Fish aquatic toxicity + 0.7079 70.79%

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 99.13% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.85% 94.00%
CHEMBL2581 P07339 Cathepsin D 97.06% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.26% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.35% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.64% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.19% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.94% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 89.29% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.00% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.01% 95.89%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.73% 95.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.07% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.85% 99.15%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.16% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.11% 96.21%
CHEMBL4208 P20618 Proteasome component C5 82.55% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.21% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.00% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.54% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.34% 97.09%

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.
Klasea centauroides subsp. strangulata

Cross-Links

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PubChem 73810080
LOTUS LTS0040384
wikiData Q105377838