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2-(3,4-Dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl]-2,3-dihydrochromen-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 115fde4c-8bef-4364-9720-8375ec4a4a4f
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids
IUPAC Name 2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl]-2,3-dihydrochromen-4-one
SMILES (Canonical) COC1=CC2=C(C=C1)C(=O)C(CO2)C3=CC(=C(C=C3)OC)C4=C(C=CC5=C4OC(CC5=O)C6=CC(=C(C=C6)OC)OC)O
SMILES (Isomeric) COC1=CC2=C(C=C1)C(=O)C(CO2)C3=CC(=C(C=C3)OC)C4=C(C=CC5=C4OC(CC5=O)C6=CC(=C(C=C6)OC)OC)O
InChI InChI=1S/C34H30O9/c1-38-20-7-8-22-30(15-20)42-17-24(33(22)37)18-5-11-27(39-2)23(13-18)32-25(35)10-9-21-26(36)16-29(43-34(21)32)19-6-12-28(40-3)31(14-19)41-4/h5-15,24,29,35H,16-17H2,1-4H3
InChI Key OLXBZSNKHRWPMQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H30O9
Molecular Weight 582.60 g/mol
Exact Mass 582.18898253 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 6.16
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3,4-Dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl]-2,3-dihydrochromen-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 + 0.9690 96.90%
Caco-2 - 0.7566 75.66%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8318 83.18%
OATP2B1 inhibitior - 0.8531 85.31%
OATP1B1 inhibitior + 0.8917 89.17%
OATP1B3 inhibitior + 0.9198 91.98%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9861 98.61%
P-glycoprotein inhibitior + 0.9409 94.09%
P-glycoprotein substrate - 0.5485 54.85%
CYP3A4 substrate + 0.6469 64.69%
CYP2C9 substrate - 0.8074 80.74%
CYP2D6 substrate + 0.3454 34.54%
CYP3A4 inhibition - 0.6559 65.59%
CYP2C9 inhibition - 0.8076 80.76%
CYP2C19 inhibition - 0.7859 78.59%
CYP2D6 inhibition - 0.9298 92.98%
CYP1A2 inhibition - 0.7135 71.35%
CYP2C8 inhibition + 0.5724 57.24%
CYP inhibitory promiscuity - 0.7148 71.48%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6546 65.46%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9211 92.11%
Skin irritation - 0.8367 83.67%
Skin corrosion - 0.9738 97.38%
Ames mutagenesis + 0.5546 55.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6690 66.90%
Micronuclear + 0.7359 73.59%
Hepatotoxicity - 0.6093 60.93%
skin sensitisation - 0.8958 89.58%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.6425 64.25%
Acute Oral Toxicity (c) III 0.5764 57.64%
Estrogen receptor binding + 0.8722 87.22%
Androgen receptor binding + 0.7848 78.48%
Thyroid receptor binding + 0.6255 62.55%
Glucocorticoid receptor binding + 0.8591 85.91%
Aromatase binding - 0.6166 61.66%
PPAR gamma + 0.7125 71.25%
Honey bee toxicity - 0.7591 75.91%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.7960 79.60%

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 99.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.87% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.41% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.34% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.78% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.88% 98.95%
CHEMBL4208 P20618 Proteasome component C5 92.88% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.79% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.18% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.50% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.37% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.23% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.94% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.44% 86.33%
CHEMBL2535 P11166 Glucose transporter 89.84% 98.75%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.88% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.51% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.59% 99.23%
CHEMBL3438 Q05513 Protein kinase C zeta 85.25% 88.48%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.67% 96.21%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 84.64% 96.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.72% 97.14%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.01% 82.67%
CHEMBL340 P08684 Cytochrome P450 3A4 81.84% 91.19%

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 162962535
LOTUS LTS0167832
wikiData Q105194186