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[5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-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 f42bbf0f-d4b4-42fe-92c9-8d3206a3d96e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H30O16/c38-16-3-1-2-13(4-16)35-33(49)30(28-20(41)9-17(39)10-26(28)51-35)29-21(42)12-19(40)18-11-27(52-37(50)15-7-24(45)32(48)25(46)8-15)34(53-36(18)29)14-5-22(43)31(47)23(44)6-14/h1-10,12,27,30,33-35,38-49H,11H2
InChI Key UPYFBIJDWOHCEE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H30O16
Molecular Weight 730.60 g/mol
Exact Mass 730.15338487 g/mol
Topological Polar Surface Area (TPSA) 288.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 16
H-Bond Donor 12
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-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 + 0.8063 80.63%
Caco-2 - 0.9163 91.63%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6485 64.85%
OATP2B1 inhibitior - 0.7010 70.10%
OATP1B1 inhibitior + 0.8348 83.48%
OATP1B3 inhibitior - 0.4057 40.57%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8898 88.98%
P-glycoprotein inhibitior + 0.7105 71.05%
P-glycoprotein substrate - 0.5077 50.77%
CYP3A4 substrate + 0.6791 67.91%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.7126 71.26%
CYP3A4 inhibition - 0.7658 76.58%
CYP2C9 inhibition - 0.8173 81.73%
CYP2C19 inhibition - 0.7636 76.36%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.8594 85.94%
CYP2C8 inhibition + 0.8408 84.08%
CYP inhibitory promiscuity - 0.8411 84.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6439 64.39%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8784 87.84%
Skin irritation - 0.6484 64.84%
Skin corrosion - 0.9586 95.86%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8818 88.18%
Micronuclear + 0.8659 86.59%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8408 84.08%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7860 78.60%
Acute Oral Toxicity (c) IV 0.3703 37.03%
Estrogen receptor binding + 0.7881 78.81%
Androgen receptor binding + 0.7895 78.95%
Thyroid receptor binding + 0.5582 55.82%
Glucocorticoid receptor binding + 0.5531 55.31%
Aromatase binding - 0.6232 62.32%
PPAR gamma + 0.6685 66.85%
Honey bee toxicity - 0.7741 77.41%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9003 90.03%

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 99.12% 91.11%
CHEMBL3194 P02766 Transthyretin 96.01% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 95.99% 91.49%
CHEMBL236 P41143 Delta opioid receptor 95.64% 99.35%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.98% 96.09%
CHEMBL1929 P47989 Xanthine dehydrogenase 94.68% 96.12%
CHEMBL2535 P11166 Glucose transporter 93.36% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.78% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.41% 97.09%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 90.65% 96.37%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.35% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.68% 99.23%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.36% 83.00%
CHEMBL2581 P07339 Cathepsin D 89.29% 98.95%
CHEMBL233 P35372 Mu opioid receptor 88.50% 97.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.13% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.98% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 85.84% 92.98%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.44% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.35% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.89% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.72% 94.73%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 82.18% 97.53%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.49% 89.67%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 81.37% 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 13991194
LOTUS LTS0166362
wikiData Q105277063