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5-[6-Carboxy-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-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 5c77dc6e-1f36-4463-9da8-9a6299c26e42
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
IUPAC Name 5-[6-carboxy-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)OC)O
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)OC)O
InChI InChI=1S/C39H38O22/c1-53-21-8-14(4-6-17(21)40)5-7-25(43)58-34-30(47)28(45)33(37(51)52)60-39(34)61-35-31(48)29(46)32(36(49)50)59-38(35)56-16-11-18(41)26-19(42)13-20(57-22(26)12-16)15-9-23(54-2)27(44)24(10-15)55-3/h4-13,28-35,38-41,44-48H,1-3H3,(H,49,50)(H,51,52)
InChI Key JYRTYJUTHIUANS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H38O22
Molecular Weight 858.70 g/mol
Exact Mass 858.18547284 g/mol
Topological Polar Surface Area (TPSA) 333.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.05
H-Bond Acceptor 20
H-Bond Donor 9
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[6-Carboxy-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-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 + 0.8075 80.75%
Caco-2 - 0.8788 87.88%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5484 54.84%
OATP2B1 inhibitior - 0.5632 56.32%
OATP1B1 inhibitior + 0.9002 90.02%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7316 73.16%
P-glycoprotein inhibitior + 0.7248 72.48%
P-glycoprotein substrate + 0.5142 51.42%
CYP3A4 substrate + 0.6778 67.78%
CYP2C9 substrate - 0.8144 81.44%
CYP2D6 substrate - 0.8689 86.89%
CYP3A4 inhibition - 0.7189 71.89%
CYP2C9 inhibition - 0.9229 92.29%
CYP2C19 inhibition - 0.9071 90.71%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.8990 89.90%
CYP2C8 inhibition + 0.8763 87.63%
CYP inhibitory promiscuity - 0.6554 65.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.5260 52.60%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.7473 74.73%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7233 72.33%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.7444 74.44%
skin sensitisation - 0.9001 90.01%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.9778 97.78%
Acute Oral Toxicity (c) II 0.4407 44.07%
Estrogen receptor binding + 0.7763 77.63%
Androgen receptor binding + 0.7121 71.21%
Thyroid receptor binding + 0.5705 57.05%
Glucocorticoid receptor binding + 0.6435 64.35%
Aromatase binding + 0.5414 54.14%
PPAR gamma + 0.6959 69.59%
Honey bee toxicity - 0.6787 67.87%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9763 97.63%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.80% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.64% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.33% 89.00%
CHEMBL3194 P02766 Transthyretin 98.31% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.86% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.09% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.58% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.06% 99.15%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.93% 97.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.32% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.09% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.71% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.62% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.26% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 85.62% 94.73%
CHEMBL2581 P07339 Cathepsin D 85.54% 98.95%
CHEMBL4208 P20618 Proteasome component C5 83.99% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.96% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.14% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.54% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.05% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.99% 90.71%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.19% 95.48%

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.
Medicago sativa
Medicago truncatula

Cross-Links

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PubChem 162864442
LOTUS LTS0127526
wikiData Q105137179