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5-Methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4h,8h-pyrano[2,3-f]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 4e261884-8b09-452b-bbf2-32617bdcccbc
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones
IUPAC Name 5-methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H28O5/c1-16(2)7-12-19-24-20(13-14-27(3,4)32-24)26-22(25(19)30-6)23(28)21(15-31-26)17-8-10-18(29-5)11-9-17/h7-11,13-15H,12H2,1-6H3
InChI Key FMMGGNWIGINIOP-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H28O5
Molecular Weight 432.50 g/mol
Exact Mass 432.19367399 g/mol
Topological Polar Surface Area (TPSA) 54.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.17
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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5-methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4h,8h-pyrano[2,3-f]chromen-4-one
5254-72-8
DTXSID90281407
NSC-21566
5-methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one

2D Structure

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2D Structure of 5-Methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4h,8h-pyrano[2,3-f]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 + 0.9959 99.59%
Caco-2 + 0.7471 74.71%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7426 74.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8813 88.13%
OATP1B3 inhibitior + 0.8915 89.15%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9691 96.91%
P-glycoprotein inhibitior + 0.9382 93.82%
P-glycoprotein substrate - 0.6849 68.49%
CYP3A4 substrate + 0.6519 65.19%
CYP2C9 substrate - 0.8185 81.85%
CYP2D6 substrate - 0.7592 75.92%
CYP3A4 inhibition + 0.6371 63.71%
CYP2C9 inhibition + 0.7255 72.55%
CYP2C19 inhibition + 0.9293 92.93%
CYP2D6 inhibition - 0.8599 85.99%
CYP1A2 inhibition + 0.6197 61.97%
CYP2C8 inhibition + 0.6087 60.87%
CYP inhibitory promiscuity + 0.9246 92.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9513 95.13%
Carcinogenicity (trinary) Non-required 0.6005 60.05%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.6043 60.43%
Skin irritation - 0.7770 77.70%
Skin corrosion - 0.9639 96.39%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9301 93.01%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5027 50.27%
skin sensitisation - 0.7808 78.08%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.5553 55.53%
Acute Oral Toxicity (c) III 0.7449 74.49%
Estrogen receptor binding + 0.9446 94.46%
Androgen receptor binding + 0.8498 84.98%
Thyroid receptor binding + 0.7373 73.73%
Glucocorticoid receptor binding + 0.8200 82.00%
Aromatase binding + 0.6621 66.21%
PPAR gamma + 0.8451 84.51%
Honey bee toxicity - 0.7692 76.92%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9923 99.23%

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 98.69% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.01% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.79% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.08% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.76% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.12% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.17% 86.92%
CHEMBL1907 P15144 Aminopeptidase N 89.18% 93.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.65% 96.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.93% 97.28%
CHEMBL1937 Q92769 Histone deacetylase 2 86.48% 94.75%
CHEMBL4208 P20618 Proteasome component C5 86.21% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.52% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.33% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.29% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.11% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.81% 95.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.10% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.83% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.44% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.03% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.94% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.62% 85.14%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.21% 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.
Deguelia scandens

Cross-Links

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PubChem 228559
LOTUS LTS0067550
wikiData Q82015329