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3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]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 63a9b977-7b04-40c6-943b-0c450e0c34b2
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
IUPAC Name 3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H28O15/c27-8-26(36)9-37-25(22(26)33)40-20-18(31)19(32)24(41-21(20)23(34)35)38-12-5-13(29)17-14(30)7-15(39-16(17)6-12)10-1-3-11(28)4-2-10/h1-6,15,18-22,24-25,27-29,31-33,36H,7-9H2,(H,34,35)
InChI Key WULCJXDTZIIPPG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H28O15
Molecular Weight 580.50 g/mol
Exact Mass 580.14282018 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -1.46
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]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 + 0.5582 55.82%
Caco-2 - 0.9260 92.60%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.5827 58.27%
OATP2B1 inhibitior - 0.8416 84.16%
OATP1B1 inhibitior + 0.9151 91.51%
OATP1B3 inhibitior + 0.9602 96.02%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8664 86.64%
P-glycoprotein inhibitior - 0.5088 50.88%
P-glycoprotein substrate - 0.6571 65.71%
CYP3A4 substrate + 0.6712 67.12%
CYP2C9 substrate - 0.8284 82.84%
CYP2D6 substrate - 0.8648 86.48%
CYP3A4 inhibition - 0.8455 84.55%
CYP2C9 inhibition - 0.9088 90.88%
CYP2C19 inhibition - 0.8613 86.13%
CYP2D6 inhibition - 0.9253 92.53%
CYP1A2 inhibition - 0.9209 92.09%
CYP2C8 inhibition + 0.6711 67.11%
CYP inhibitory promiscuity - 0.8740 87.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5663 56.63%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.8211 82.11%
Skin corrosion - 0.9471 94.71%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7129 71.29%
Micronuclear + 0.6733 67.33%
Hepatotoxicity - 0.7407 74.07%
skin sensitisation - 0.8795 87.95%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5979 59.79%
Acute Oral Toxicity (c) III 0.5357 53.57%
Estrogen receptor binding + 0.7994 79.94%
Androgen receptor binding + 0.6230 62.30%
Thyroid receptor binding - 0.5390 53.90%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.5389 53.89%
PPAR gamma + 0.7407 74.07%
Honey bee toxicity - 0.7032 70.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8380 83.80%

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 99.56% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.40% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.18% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.10% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.01% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.73% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.99% 86.33%
CHEMBL4208 P20618 Proteasome component C5 89.98% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.97% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 89.17% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.93% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.92% 86.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.20% 91.07%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.17% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.52% 96.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.33% 97.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.39% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.13% 99.17%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.58% 80.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.72% 95.71%
CHEMBL4530 P00488 Coagulation factor XIII 82.44% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.30% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.17% 97.53%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.83% 96.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.72% 91.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.18% 94.62%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.01% 89.67%

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 73171298
LOTUS LTS0176956
wikiData Q105313123