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5,7-Dihydroxy-8-[2-methoxy-5-(7-methoxy-4-oxochromen-2-yl)phenyl]-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 0b37b688-5eb6-4ca8-9aa4-8e3982f5eda9
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 5,7-dihydroxy-8-[2-methoxy-5-(7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical) COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(O5)C=C(C=C6)OC)OC
SMILES (Isomeric) COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(O5)C=C(C=C6)OC)OC
InChI InChI=1S/C33H24O9/c1-38-19-7-4-17(5-8-19)28-16-26(37)32-25(36)14-24(35)31(33(32)42-28)22-12-18(6-11-27(22)40-3)29-15-23(34)21-10-9-20(39-2)13-30(21)41-29/h4-16,35-36H,1-3H3
InChI Key YCPPJISCWDRBBD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H24O9
Molecular Weight 564.50 g/mol
Exact Mass 564.14203234 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.34
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,7-Dihydroxy-8-[2-methoxy-5-(7-methoxy-4-oxochromen-2-yl)phenyl]-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 + 0.9312 93.12%
Caco-2 - 0.7765 77.65%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7937 79.37%
OATP2B1 inhibitior - 0.8545 85.45%
OATP1B1 inhibitior - 0.4828 48.28%
OATP1B3 inhibitior + 0.8927 89.27%
MATE1 inhibitior + 0.5400 54.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9516 95.16%
P-glycoprotein inhibitior + 0.9158 91.58%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6459 64.59%
CYP2C9 substrate - 0.6401 64.01%
CYP2D6 substrate - 0.8296 82.96%
CYP3A4 inhibition - 0.5787 57.87%
CYP2C9 inhibition - 0.6917 69.17%
CYP2C19 inhibition - 0.6646 66.46%
CYP2D6 inhibition - 0.8129 81.29%
CYP1A2 inhibition + 0.6457 64.57%
CYP2C8 inhibition + 0.8434 84.34%
CYP inhibitory promiscuity + 0.6215 62.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5679 56.79%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.8692 86.92%
Skin irritation - 0.7623 76.23%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.5364 53.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7786 77.86%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9501 95.01%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6088 60.88%
Acute Oral Toxicity (c) III 0.5810 58.10%
Estrogen receptor binding + 0.9030 90.30%
Androgen receptor binding + 0.9478 94.78%
Thyroid receptor binding + 0.6414 64.14%
Glucocorticoid receptor binding + 0.8764 87.64%
Aromatase binding + 0.5415 54.15%
PPAR gamma + 0.7691 76.91%
Honey bee toxicity - 0.7612 76.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5849 58.49%
Fish aquatic toxicity + 0.9134 91.34%

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 98.71% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.01% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.42% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.07% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.06% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.64% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 94.31% 91.49%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.14% 96.21%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 94.08% 83.57%
CHEMBL1907 P15144 Aminopeptidase N 93.82% 93.31%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.61% 86.92%
CHEMBL242 Q92731 Estrogen receptor beta 90.53% 98.35%
CHEMBL3194 P02766 Transthyretin 89.87% 90.71%
CHEMBL308 P06493 Cyclin-dependent kinase 1 89.09% 91.73%
CHEMBL5747 Q92793 CREB-binding protein 88.78% 95.12%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.07% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.31% 96.77%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 86.40% 95.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.37% 99.23%
CHEMBL4208 P20618 Proteasome component C5 85.37% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.87% 94.45%
CHEMBL2535 P11166 Glucose transporter 83.41% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.00% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.68% 95.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.46% 96.67%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.30% 96.00%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 82.13% 85.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.81% 99.17%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 81.71% 89.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.09% 95.89%

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.
Cephalotaxus fortunei
Ginkgo biloba
Taxus cuspidata

Cross-Links

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PubChem 5321185
NPASS NPC118930