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[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

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 6e0c9ed9-1a53-4f18-8646-072a41f9e28d
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(C(C5C6=C(C=C(C=C6O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(C(C5C6=C(C=C(C=C6O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O
InChI InChI=1S/C50H38O23/c51-20-11-26(57)36(27(58)12-20)40-38-29(60)15-30(61)39(46(38)71-45(17-2-4-23(54)25(56)6-17)47(40)72-49(68)18-7-31(62)42(66)32(63)8-18)41-37-28(59)13-21(52)14-35(37)70-44(16-1-3-22(53)24(55)5-16)48(41)73-50(69)19-9-33(64)43(67)34(65)10-19/h1-15,40-41,44-45,47-48,51-67H
InChI Key RLQSVCBXLAVQOX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H38O23
Molecular Weight 1006.80 g/mol
Exact Mass 1006.18038746 g/mol
Topological Polar Surface Area (TPSA) 415.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.66
H-Bond Acceptor 23
H-Bond Donor 17
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

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 - 0.8891 88.91%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6482 64.82%
OATP2B1 inhibitior - 0.7039 70.39%
OATP1B1 inhibitior + 0.8129 81.29%
OATP1B3 inhibitior + 0.9610 96.10%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7585 75.85%
P-glycoprotein inhibitior + 0.7311 73.11%
P-glycoprotein substrate - 0.8373 83.73%
CYP3A4 substrate + 0.6207 62.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7748 77.48%
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 + 0.8376 83.76%
CYP inhibitory promiscuity - 0.8051 80.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6914 69.14%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8747 87.47%
Skin irritation - 0.6185 61.85%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis + 0.5846 58.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7668 76.68%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8803 88.03%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7769 77.69%
Acute Oral Toxicity (c) II 0.4816 48.16%
Estrogen receptor binding + 0.7562 75.62%
Androgen receptor binding + 0.7880 78.80%
Thyroid receptor binding + 0.5701 57.01%
Glucocorticoid receptor binding + 0.5510 55.10%
Aromatase binding - 0.5724 57.24%
PPAR gamma + 0.6917 69.17%
Honey bee toxicity - 0.7848 78.48%
Biodegradation - 0.9250 92.50%
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 99.04% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.85% 91.49%
CHEMBL3194 P02766 Transthyretin 95.81% 90.71%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 94.27% 83.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.29% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 89.11% 83.82%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.09% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.23% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.18% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.09% 89.00%
CHEMBL4208 P20618 Proteasome component C5 88.06% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.24% 86.33%
CHEMBL236 P41143 Delta opioid receptor 85.99% 99.35%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 85.57% 97.53%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.16% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.15% 99.23%
CHEMBL1929 P47989 Xanthine dehydrogenase 84.81% 96.12%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.61% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 82.74% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.12% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.83% 95.78%

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.
Psidium guajava

Cross-Links

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PubChem 162871207
LOTUS LTS0042465
wikiData Q105240449