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Neophellamuretin

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 fbea3f6a-771c-4375-a5cb-500ae33c6b64
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
IUPAC Name (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC=C(C=C3)O)O)C
SMILES (Isomeric) CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)C
InChI InChI=1S/C20H20O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,18-19,21-23,25H,8H2,1-2H3/t18-,19+/m0/s1
InChI Key IPWPEUJWMOPJDG-RBUKOAKNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H20O6
Molecular Weight 356.40 g/mol
Exact Mass 356.12598835 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 3.80

Synonyms

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52589-20-5
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
HY-N8726
AKOS040762107
CS-0148976
(2r,3r)-5,7,4'-trihydroxy-8-(3-methylbut-2-enyl)dihydroflavonol

2D Structure

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2D Structure of Neophellamuretin

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 98.32% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.31% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 95.60% 94.73%
CHEMBL2581 P07339 Cathepsin D 93.52% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.15% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.13% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.17% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.53% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.73% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.93% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.84% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.08% 99.23%

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.
Marshallia obovata
Phellodendron amurense

Cross-Links

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PubChem 101643010
LOTUS LTS0005814
wikiData Q105117556