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6-[2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-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 189922ad-5e67-4a15-bc97-b13a7359213b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-3-O-glucuronides
IUPAC Name 6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical) COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O
SMILES (Isomeric) COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O
InChI InChI=1S/C37H36O22/c1-53-19-10-18-22(25(46)23(19)44)26(47)31(30(54-18)13-4-6-15(40)17(42)9-13)57-36-29(50)28(49)32(34(59-36)35(51)52)58-37-33(27(48)24(45)20(11-38)55-37)56-21(43)7-3-12-2-5-14(39)16(41)8-12/h2-10,20,24,27-29,32-34,36-42,44-46,48-50H,11H2,1H3,(H,51,52)
InChI Key ROSPRFIAUPZHAP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H36O22
Molecular Weight 832.70 g/mol
Exact Mass 832.16982277 g/mol
Topological Polar Surface Area (TPSA) 359.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.94
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-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 + 0.5425 54.25%
Caco-2 - 0.8908 89.08%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5338 53.38%
OATP2B1 inhibitior - 0.5692 56.92%
OATP1B1 inhibitior + 0.8754 87.54%
OATP1B3 inhibitior + 0.9862 98.62%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5499 54.99%
P-glycoprotein inhibitior + 0.6921 69.21%
P-glycoprotein substrate + 0.5947 59.47%
CYP3A4 substrate + 0.6961 69.61%
CYP2C9 substrate - 0.8141 81.41%
CYP2D6 substrate - 0.8662 86.62%
CYP3A4 inhibition - 0.8860 88.60%
CYP2C9 inhibition - 0.8507 85.07%
CYP2C19 inhibition - 0.8914 89.14%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.9210 92.10%
CYP2C8 inhibition + 0.8818 88.18%
CYP inhibitory promiscuity - 0.7641 76.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6567 65.67%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.8218 82.18%
Skin corrosion - 0.9499 94.99%
Ames mutagenesis - 0.5354 53.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6878 68.78%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9054 90.54%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9883 98.83%
Acute Oral Toxicity (c) III 0.5720 57.20%
Estrogen receptor binding + 0.7679 76.79%
Androgen receptor binding + 0.6920 69.20%
Thyroid receptor binding + 0.5185 51.85%
Glucocorticoid receptor binding - 0.4689 46.89%
Aromatase binding + 0.5666 56.66%
PPAR gamma + 0.7075 70.75%
Honey bee toxicity - 0.6535 65.35%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8948 89.48%

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 99.72% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.59% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 98.26% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.17% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.03% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.29% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.69% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.59% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.30% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.82% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.16% 95.56%
CHEMBL3194 P02766 Transthyretin 90.33% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.22% 95.64%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.30% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.06% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.81% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.15% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 86.79% 94.73%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.11% 80.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.53% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.70% 92.62%

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.
Paepalanthus latipes

Cross-Links

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PubChem 162850270
LOTUS LTS0235503
wikiData Q105242435