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8-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-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 36dd05f8-a088-40e2-a7de-a77c73912340
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-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(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O
SMILES (Isomeric) COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O
InChI InChI=1S/C31H20O10/c1-39-17-8-4-15(5-9-17)24-11-20(35)26-18(33)10-19(34)29(31(26)41-24)28-22(37)13-25-27(30(28)38)21(36)12-23(40-25)14-2-6-16(32)7-3-14/h2-13,32-34,37-38H,1H3
InChI Key BPGLEKWVMGGLRJ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H20O10
Molecular Weight 552.50 g/mol
Exact Mass 552.10564683 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.44
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-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-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 + 0.9430 94.30%
Caco-2 - 0.8400 84.00%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8174 81.74%
OATP2B1 inhibitior - 0.5552 55.52%
OATP1B1 inhibitior + 0.6966 69.66%
OATP1B3 inhibitior + 0.9706 97.06%
MATE1 inhibitior + 0.5400 54.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8549 85.49%
P-glycoprotein inhibitior + 0.6567 65.67%
P-glycoprotein substrate - 0.7526 75.26%
CYP3A4 substrate + 0.6271 62.71%
CYP2C9 substrate - 0.6401 64.01%
CYP2D6 substrate - 0.8296 82.96%
CYP3A4 inhibition + 0.5760 57.60%
CYP2C9 inhibition + 0.7647 76.47%
CYP2C19 inhibition + 0.7471 74.71%
CYP2D6 inhibition - 0.7766 77.66%
CYP1A2 inhibition + 0.8002 80.02%
CYP2C8 inhibition + 0.8184 81.84%
CYP inhibitory promiscuity + 0.6806 68.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5868 58.68%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.8013 80.13%
Skin irritation - 0.6647 66.47%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7067 70.67%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9499 94.99%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7885 78.85%
Acute Oral Toxicity (c) III 0.6544 65.44%
Estrogen receptor binding + 0.9045 90.45%
Androgen receptor binding + 0.9492 94.92%
Thyroid receptor binding + 0.7098 70.98%
Glucocorticoid receptor binding + 0.8026 80.26%
Aromatase binding - 0.4862 48.62%
PPAR gamma + 0.7826 78.26%
Honey bee toxicity - 0.8147 81.47%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8837 88.37%

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 99.42% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.58% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.21% 99.15%
CHEMBL242 Q92731 Estrogen receptor beta 96.50% 98.35%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.52% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.21% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.15% 95.56%
CHEMBL308 P06493 Cyclin-dependent kinase 1 93.56% 91.73%
CHEMBL3194 P02766 Transthyretin 91.70% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.11% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.06% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.56% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.27% 86.92%
CHEMBL4208 P20618 Proteasome component C5 87.54% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.80% 96.21%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.57% 93.99%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.19% 91.71%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 84.75% 89.23%
CHEMBL3401 O75469 Pregnane X receptor 84.37% 94.73%
CHEMBL1907 P15144 Aminopeptidase N 84.19% 93.31%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.55% 99.23%
CHEMBL301 P24941 Cyclin-dependent kinase 2 83.21% 91.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.34% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.57% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.55% 90.71%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.48% 93.65%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.27% 95.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.12% 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.
Campylospermum flavum

Cross-Links

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PubChem 49817769
LOTUS LTS0138304
wikiData Q104942142