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Isolespeol

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 0f2e71a9-6697-4fe4-b666-ac68fc928ba8
Taxonomy Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
IUPAC Name (E)-1-[(2R)-7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES (Canonical) CC(=CCCC1(C=CC2=CC(=C(C=C2O1)O)C(=O)C=CC3=CC=C(C=C3)O)C)C
SMILES (Isomeric) CC(=CCC[C@@]1(C=CC2=CC(=C(C=C2O1)O)C(=O)/C=C/C3=CC=C(C=C3)O)C)C
InChI InChI=1S/C25H26O4/c1-17(2)5-4-13-25(3)14-12-19-15-21(23(28)16-24(19)29-25)22(27)11-8-18-6-9-20(26)10-7-18/h5-12,14-16,26,28H,4,13H2,1-3H3/b11-8+/t25-/m1/s1
InChI Key GNSKDNKVOSRHRE-FPVCCHAOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H26O4
Molecular Weight 390.50 g/mol
Exact Mass 390.18310931 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 6.40

Synonyms

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(E)-1-[(2R)-7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

2D Structure

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2D Structure of Isolespeol

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 98.28% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.36% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.54% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.12% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.81% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 91.50% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.16% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.44% 99.17%
CHEMBL3194 P02766 Transthyretin 87.12% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.01% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.78% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.55% 96.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.38% 93.10%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.16% 94.80%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.01% 95.50%
CHEMBL4208 P20618 Proteasome component C5 81.19% 90.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.90% 89.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.55% 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.
Artocarpus altilis

Cross-Links

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PubChem 25111363
LOTUS LTS0228147
wikiData Q105013247