3-(1,3-Benzodioxol-5-yl)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one

Details

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Internal ID 73f3587c-acee-48cc-a56e-7f96e9d59253
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones
IUPAC Name 3-(1,3-benzodioxol-5-yl)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
SMILES (Canonical) CC(=CCC1=C(C=CC2=C1OC=C(C2=O)C3=CC4=C(C=C3)OCO4)OC)C
SMILES (Isomeric) CC(=CCC1=C(C=CC2=C1OC=C(C2=O)C3=CC4=C(C=C3)OCO4)OC)C
InChI InChI=1S/C22H20O5/c1-13(2)4-6-15-18(24-3)9-7-16-21(23)17(11-25-22(15)16)14-5-8-19-20(10-14)27-12-26-19/h4-5,7-11H,6,12H2,1-3H3
InChI Key NNBZEYJLJHOTAR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H20O5
Molecular Weight 364.40 g/mol
Exact Mass 364.13107373 g/mol
Topological Polar Surface Area (TPSA) 54.00 Ų
XlogP 4.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(1,3-Benzodioxol-5-yl)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL2581 P07339 Cathepsin D 98.13% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.92% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.73% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.87% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.55% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.22% 85.14%
CHEMBL240 Q12809 HERG 91.71% 89.76%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.53% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.00% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.93% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.91% 96.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.16% 94.80%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 88.04% 92.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.94% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.72% 97.28%
CHEMBL1937 Q92769 Histone deacetylase 2 87.10% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.58% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.88% 95.78%
CHEMBL3438 Q05513 Protein kinase C zeta 85.26% 88.48%
CHEMBL3401 O75469 Pregnane X receptor 84.21% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.02% 95.89%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.03% 90.95%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.88% 95.53%
CHEMBL2535 P11166 Glucose transporter 80.70% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.10% 96.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.09% 85.30%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 80.09% 85.00%

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.
Millettia griffoniana

Cross-Links

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PubChem 101385741
LOTUS LTS0069636
wikiData Q105182055