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Derrichalcone

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 9220e065-85d4-43e2-95a9-7a176c95cad9
Taxonomy Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
IUPAC Name (E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES (Canonical) CC1(C=CC2=C(C(=C3C(=C2O1)C(C(C(O3)(C)C)OC)O)C(=O)C=CC4=CC=C(C=C4)O)O)C
SMILES (Isomeric) CC1(C=CC2=C(C(=C3C(=C2O1)[C@@H]([C@H](C(O3)(C)C)OC)O)C(=O)/C=C/C4=CC=C(C=C4)O)O)C
InChI InChI=1S/C26H28O7/c1-25(2)13-12-16-20(29)18(17(28)11-8-14-6-9-15(27)10-7-14)23-19(22(16)32-25)21(30)24(31-5)26(3,4)33-23/h6-13,21,24,27,29-30H,1-5H3/b11-8+/t21-,24+/m0/s1
InChI Key LJHGFVOYNHBEEI-JSICGULGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H28O7
Molecular Weight 452.50 g/mol
Exact Mass 452.18350323 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 3.90

Synonyms

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CHEBI:185974
LMPK12120261
(E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

2D Structure

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2D Structure of Derrichalcone

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 98.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.14% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.99% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.15% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.99% 86.33%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 90.44% 89.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.20% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.14% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.02% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.81% 85.14%
CHEMBL2581 P07339 Cathepsin D 84.69% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.71% 95.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.40% 90.93%
CHEMBL3401 O75469 Pregnane X receptor 83.31% 94.73%
CHEMBL3194 P02766 Transthyretin 82.94% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.00% 89.62%
CHEMBL340 P08684 Cytochrome P450 3A4 80.61% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.52% 90.71%

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.
Lonchocarpus heptaphyllus

Cross-Links

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PubChem 15735847
LOTUS LTS0150991
wikiData Q76506892