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Petalopurpurenol

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 5d80aef7-ae8d-4ab2-80fe-5b33b396d6f2
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
IUPAC Name 3,5,7-trihydroxy-2-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]chromen-4-one
SMILES (Canonical) CC(=CCCC1(C=CC2=C(C=CC(=C2O1)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)C)C
SMILES (Isomeric) CC(=CCCC1(C=CC2=C(C=CC(=C2O1)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)C)C
InChI InChI=1S/C25H24O7/c1-13(2)5-4-9-25(3)10-8-16-15(6-7-17(27)23(16)32-25)24-22(30)21(29)20-18(28)11-14(26)12-19(20)31-24/h5-8,10-12,26-28,30H,4,9H2,1-3H3
InChI Key LBBKHSYDJWHLOM-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H24O7
Molecular Weight 436.50 g/mol
Exact Mass 436.15220310 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 5.40

Synonyms

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3,5,7-trihydroxy-2-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]chromen-4-one
3,5,7-trihydroxy-2-(8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl)chromen-4-one
RefChem:172101
173221-05-1
CHEMBL459115
SCHEMBL27977935
LMPK12112298

2D Structure

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2D Structure of Petalopurpurenol

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 99.85% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.41% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.79% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.48% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 95.48% 94.73%
CHEMBL1929 P47989 Xanthine dehydrogenase 95.06% 96.12%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.00% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.44% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.00% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.81% 99.17%
CHEMBL4208 P20618 Proteasome component C5 88.82% 90.00%
CHEMBL3194 P02766 Transthyretin 88.16% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.59% 94.42%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.24% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.71% 99.15%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.57% 91.38%
CHEMBL1937 Q92769 Histone deacetylase 2 84.76% 94.75%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.84% 85.30%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.96% 95.71%

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.
Dalea purpurea var. purpurea

Cross-Links

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PubChem 10478165
LOTUS LTS0161405
wikiData Q105149156