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[8-[5,7-dihydroxy-2-(3-hydroxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-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 2a714bc0-5523-486b-8c80-2fdc9c210efb
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [8-[5,7-dihydroxy-2-(3-hydroxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H34O20/c45-19-3-1-2-15(4-19)40-42(64-44(60)18-9-29(54)38(58)30(55)10-18)35(33-23(48)11-20(46)12-31(33)61-40)34-24(49)14-22(47)21-13-32(62-43(59)17-7-27(52)37(57)28(53)8-17)39(63-41(21)34)16-5-25(50)36(56)26(51)6-16/h1-12,14,32,35,39-40,42,45-58H,13H2
InChI Key VIEACIFZWICDRE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H34O20
Molecular Weight 882.70 g/mol
Exact Mass 882.16434347 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.96
H-Bond Acceptor 20
H-Bond Donor 14
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8-[5,7-dihydroxy-2-(3-hydroxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-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 + 0.7121 71.21%
Caco-2 - 0.8957 89.57%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6276 62.76%
OATP2B1 inhibitior - 0.8473 84.73%
OATP1B1 inhibitior + 0.7955 79.55%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8343 83.43%
P-glycoprotein inhibitior + 0.7313 73.13%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6758 67.58%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.7271 72.71%
CYP3A4 inhibition - 0.8393 83.93%
CYP2C9 inhibition - 0.8024 80.24%
CYP2C19 inhibition - 0.8085 80.85%
CYP2D6 inhibition - 0.9646 96.46%
CYP1A2 inhibition - 0.9029 90.29%
CYP2C8 inhibition + 0.8427 84.27%
CYP inhibitory promiscuity - 0.9303 93.03%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6672 66.72%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8846 88.46%
Skin irritation - 0.6964 69.64%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7643 76.43%
Micronuclear + 0.8559 85.59%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8758 87.58%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8071 80.71%
Acute Oral Toxicity (c) IV 0.3575 35.75%
Estrogen receptor binding + 0.7747 77.47%
Androgen receptor binding + 0.7969 79.69%
Thyroid receptor binding + 0.5647 56.47%
Glucocorticoid receptor binding + 0.5514 55.14%
Aromatase binding - 0.5591 55.91%
PPAR gamma + 0.6876 68.76%
Honey bee toxicity - 0.7945 79.45%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9277 92.77%

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 98.95% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.51% 91.49%
CHEMBL236 P41143 Delta opioid receptor 96.11% 99.35%
CHEMBL3194 P02766 Transthyretin 95.09% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.76% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.68% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.27% 97.09%
CHEMBL1929 P47989 Xanthine dehydrogenase 92.70% 96.12%
CHEMBL233 P35372 Mu opioid receptor 92.58% 97.93%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.71% 83.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 90.40% 96.37%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.61% 99.23%
CHEMBL2581 P07339 Cathepsin D 89.11% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.95% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.86% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.43% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.30% 95.89%
CHEMBL2535 P11166 Glucose transporter 85.24% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.89% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.31% 94.00%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 83.70% 97.53%
CHEMBL3401 O75469 Pregnane X receptor 82.33% 94.73%
CHEMBL4208 P20618 Proteasome component C5 81.72% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.65% 99.15%
CHEMBL3891 P07384 Calpain 1 80.47% 93.04%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 80.01% 95.44%

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 13991196
LOTUS LTS0005707
wikiData Q105286777