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8-[5-(5,7-Dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one

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 a733c26d-8085-462d-89c4-da194efbb782
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 8-[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H22O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-11,13,26,32-36H,12H2,1H3
InChI Key LNCNPVIQJBSDBZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H22O10
Molecular Weight 554.50 g/mol
Exact Mass 554.12129689 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[5-(5,7-Dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8865 88.65%
Caco-2 - 0.8664 86.64%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8141 81.41%
OATP2B1 inhibitior - 0.5603 56.03%
OATP1B1 inhibitior + 0.8366 83.66%
OATP1B3 inhibitior + 0.9858 98.58%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8945 89.45%
P-glycoprotein inhibitior + 0.8355 83.55%
P-glycoprotein substrate - 0.6301 63.01%
CYP3A4 substrate + 0.6751 67.51%
CYP2C9 substrate - 0.5712 57.12%
CYP2D6 substrate - 0.7945 79.45%
CYP3A4 inhibition + 0.6809 68.09%
CYP2C9 inhibition + 0.8394 83.94%
CYP2C19 inhibition + 0.7445 74.45%
CYP2D6 inhibition - 0.5420 54.20%
CYP1A2 inhibition + 0.7317 73.17%
CYP2C8 inhibition + 0.7685 76.85%
CYP inhibitory promiscuity + 0.6165 61.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5433 54.33%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8480 84.80%
Skin irritation - 0.7211 72.11%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6578 65.78%
Micronuclear + 0.8259 82.59%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9453 94.53%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5856 58.56%
Acute Oral Toxicity (c) III 0.4326 43.26%
Estrogen receptor binding + 0.8567 85.67%
Androgen receptor binding + 0.8960 89.60%
Thyroid receptor binding + 0.5861 58.61%
Glucocorticoid receptor binding + 0.7874 78.74%
Aromatase binding - 0.5743 57.43%
PPAR gamma + 0.6903 69.03%
Honey bee toxicity - 0.6894 68.94%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8016 80.16%

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 99.08% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 98.13% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.14% 94.00%
CHEMBL2581 P07339 Cathepsin D 95.63% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.95% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.88% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.98% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.47% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.60% 99.23%
CHEMBL1929 P47989 Xanthine dehydrogenase 92.54% 96.12%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.21% 86.92%
CHEMBL308 P06493 Cyclin-dependent kinase 1 90.30% 91.73%
CHEMBL3194 P02766 Transthyretin 90.16% 90.71%
CHEMBL4208 P20618 Proteasome component C5 90.01% 90.00%
CHEMBL3438 Q05513 Protein kinase C zeta 89.93% 88.48%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.59% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.06% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.34% 96.09%
CHEMBL242 Q92731 Estrogen receptor beta 88.31% 98.35%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.05% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.64% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.58% 94.45%
CHEMBL1907 P15144 Aminopeptidase N 85.51% 93.31%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.49% 93.99%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.30% 99.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.24% 95.71%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 84.52% 97.03%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 83.27% 89.23%
CHEMBL1951 P21397 Monoamine oxidase A 82.26% 91.49%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.15% 95.78%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.07% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.65% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.43% 97.14%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.06% 95.53%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.55% 91.71%

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.
Cycas beddomei

Cross-Links

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PubChem 11455695
LOTUS LTS0185831
wikiData Q105154264