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5,7-Dihydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-2-(4-hydroxyphenyl)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 8b817f1a-43bd-407d-8ac0-ec7ab0183dce
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 5,7-dihydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-2-(4-hydroxyphenyl)chromen-4-one
SMILES (Canonical) COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O
SMILES (Isomeric) COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O
InChI InChI=1S/C31H20O10/c1-39-24-13-25-27(21(37)12-22(40-25)14-2-6-16(32)7-3-14)30(38)29(24)28-19(35)10-18(34)26-20(36)11-23(41-31(26)28)15-4-8-17(33)9-5-15/h2-13,32-35,38H,1H3
InChI Key VQBWKCUMPIMBDA-UHFFFAOYSA-N
Popularity 2 references 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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(?)-Agathisflavone-7-methyl ether
BDBM50522694
22973-14-4

2D Structure

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2D Structure of 5,7-Dihydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-2-(4-hydroxyphenyl)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 - 0.8367 83.67%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8174 81.74%
OATP2B1 inhibitior - 0.5581 55.81%
OATP1B1 inhibitior + 0.7506 75.06%
OATP1B3 inhibitior + 0.9706 97.06%
MATE1 inhibitior + 0.5400 54.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9196 91.96%
P-glycoprotein inhibitior + 0.7692 76.92%
P-glycoprotein substrate - 0.6342 63.42%
CYP3A4 substrate + 0.6020 60.20%
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 + 0.8657 86.57%
CYP inhibitory promiscuity + 0.6806 68.06%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5868 58.68%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.8089 80.89%
Skin irritation - 0.6647 66.47%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6447 64.47%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.9499 94.99%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7427 74.27%
Acute Oral Toxicity (c) III 0.6544 65.44%
Estrogen receptor binding + 0.8853 88.53%
Androgen receptor binding + 0.9361 93.61%
Thyroid receptor binding + 0.6052 60.52%
Glucocorticoid receptor binding + 0.7876 78.76%
Aromatase binding - 0.4935 49.35%
PPAR gamma + 0.7119 71.19%
Honey bee toxicity - 0.7840 78.40%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6049 60.49%
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 99.06% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.04% 94.00%
CHEMBL242 Q92731 Estrogen receptor beta 95.66% 98.35%
CHEMBL2581 P07339 Cathepsin D 94.99% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.87% 99.15%
CHEMBL3194 P02766 Transthyretin 94.52% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.34% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.87% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.21% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.98% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.87% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.55% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.58% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.17% 99.17%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 83.95% 98.11%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 83.84% 89.23%
CHEMBL3401 O75469 Pregnane X receptor 83.14% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.04% 99.23%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.94% 95.78%
CHEMBL4208 P20618 Proteasome component C5 81.13% 90.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.01% 95.64%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 80.67% 97.03%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.57% 86.92%

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.
Agathis dammara
Agathis robusta subsp. robusta
Araucaria araucana
Chimonanthus praecox
Elsholtzia splendens

Cross-Links

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PubChem 13888657
NPASS NPC180662
LOTUS LTS0188208
wikiData Q105291168