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Broussinol

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 e56d7022-248e-43ec-bb55-8173fd06c203
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans
IUPAC Name (2R,3S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromene-3,7-diol
SMILES (Canonical) CC(=CCC1=C(C=CC(=C1)C2C(CC3=C(O2)C=C(C=C3)O)O)O)C
SMILES (Isomeric) CC(=CCC1=C(C=CC(=C1)[C@@H]2[C@H](CC3=C(O2)C=C(C=C3)O)O)O)C
InChI InChI=1S/C20H22O4/c1-12(2)3-4-13-9-15(6-8-17(13)22)20-18(23)10-14-5-7-16(21)11-19(14)24-20/h3,5-9,11,18,20-23H,4,10H2,1-2H3/t18-,20+/m0/s1
InChI Key PTZNBCJWCJFLPQ-AZUAARDMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H22O4
Molecular Weight 326.40 g/mol
Exact Mass 326.15180918 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 4.10

Synonyms

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90902-19-5
CHEBI:178216
LMPK12020005
(2R,3S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromene-3,7-diol
(2R,3S)-3,4-Dihydro-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-2H-1-benzopyran-3,7-diol

2D Structure

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2D Structure of Broussinol

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 99.51% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.74% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.71% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.68% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.96% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.94% 85.14%
CHEMBL2581 P07339 Cathepsin D 90.49% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.64% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.31% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.31% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.97% 95.56%
CHEMBL236 P41143 Delta opioid receptor 84.76% 99.35%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.11% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.05% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.91% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.69% 99.17%

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.
Broussonetia papyrifera

Cross-Links

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PubChem 44257049
LOTUS LTS0183321
wikiData Q105214987