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3,4,5-Trihydroxy-6-[4-(3,5,7,8-tetrahydroxy-4-oxochromen-2-yl)phenoxy]oxane-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 ee11ffc1-1b47-4e20-83f4-be3d7bfe0550
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides
IUPAC Name 3,4,5-trihydroxy-6-[4-(3,5,7,8-tetrahydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
SMILES (Canonical) C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
InChI InChI=1S/C21H18O13/c22-8-5-9(23)11(24)18-10(8)12(25)14(27)17(33-18)6-1-3-7(4-2-6)32-21-16(29)13(26)15(28)19(34-21)20(30)31/h1-5,13,15-16,19,21-24,26-29H,(H,30,31)
InChI Key YZSVAZVBCCBFBG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H18O13
Molecular Weight 478.40 g/mol
Exact Mass 478.07474062 g/mol
Topological Polar Surface Area (TPSA) 224.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -0.45
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,4,5-Trihydroxy-6-[4-(3,5,7,8-tetrahydroxy-4-oxochromen-2-yl)phenoxy]oxane-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 + 0.7086 70.86%
Caco-2 - 0.9291 92.91%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6482 64.82%
OATP2B1 inhibitior - 0.5471 54.71%
OATP1B1 inhibitior + 0.9417 94.17%
OATP1B3 inhibitior + 0.9610 96.10%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.4685 46.85%
P-glycoprotein inhibitior - 0.4906 49.06%
P-glycoprotein substrate - 0.8659 86.59%
CYP3A4 substrate + 0.5802 58.02%
CYP2C9 substrate - 0.8166 81.66%
CYP2D6 substrate - 0.8783 87.83%
CYP3A4 inhibition - 0.7354 73.54%
CYP2C9 inhibition - 0.7205 72.05%
CYP2C19 inhibition - 0.8328 83.28%
CYP2D6 inhibition - 0.9625 96.25%
CYP1A2 inhibition - 0.7704 77.04%
CYP2C8 inhibition + 0.8281 82.81%
CYP inhibitory promiscuity - 0.8051 80.51%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6914 69.14%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8491 84.91%
Skin irritation - 0.6185 61.85%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis - 0.5037 50.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5579 55.79%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8803 88.03%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8968 89.68%
Acute Oral Toxicity (c) II 0.4816 48.16%
Estrogen receptor binding + 0.6236 62.36%
Androgen receptor binding + 0.7092 70.92%
Thyroid receptor binding - 0.5342 53.42%
Glucocorticoid receptor binding + 0.5564 55.64%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6698 66.98%
Honey bee toxicity - 0.8265 82.65%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9599 95.99%

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 99.75% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.54% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.69% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.32% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.12% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.04% 95.64%
CHEMBL3194 P02766 Transthyretin 92.69% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.17% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.95% 95.56%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 90.39% 83.57%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.59% 99.17%
CHEMBL2581 P07339 Cathepsin D 89.16% 98.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.04% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.91% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 85.61% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.26% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.92% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.47% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.26% 97.36%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.98% 95.50%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.97% 94.42%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.73% 81.11%
CHEMBL4530 P00488 Coagulation factor XIII 80.78% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162862417
LOTUS LTS0182817
wikiData Q105369449