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Nimbaflavone

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 874a32c4-9b55-4eea-92ba-1e9d19225be5
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
IUPAC Name 5,7-dihydroxy-2-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)OC)C
SMILES (Isomeric) CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)OC)C
InChI InChI=1S/C26H30O5/c1-15(2)6-8-17-12-18(9-11-23(17)30-5)24-14-22(29)25-21(28)13-20(27)19(26(25)31-24)10-7-16(3)4/h6-7,9,11-13,24,27-28H,8,10,14H2,1-5H3
InChI Key UJHSMBNEFBESCZ-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C26H30O5
Molecular Weight 422.50 g/mol
Exact Mass 422.20932405 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 6.60

Synonyms

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RefChem:165935
5,7-Dihydroxy-4'-methoxy-8,3'-di-C-prenylflavanone
SCHEMBL29726937
LMPK12140342

2D Structure

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2D Structure of Nimbaflavone

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.99% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.03% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.94% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.45% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.47% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.34% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.75% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.52% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 88.33% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.61% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.47% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 86.36% 91.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.87% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.44% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.55% 89.00%
CHEMBL2535 P11166 Glucose transporter 83.45% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.28% 96.00%
CHEMBL4208 P20618 Proteasome component C5 82.73% 90.00%

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.
Azadirachta indica

Cross-Links

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PubChem 14492795
LOTUS LTS0221880
wikiData Q105273958