4,8,9-trihydroxy-2,3,3-trimethyl-6-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one

Details

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Internal ID 7177a1b3-c0dd-499a-adeb-fff910ccdc6e
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 8-prenylated xanthones
IUPAC Name 4,8,9-trihydroxy-2,3,3-trimethyl-6-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one
SMILES (Canonical) CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4CC=C(C)C)O)O)(C)C
SMILES (Isomeric) CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4CC=C(C)C)O)O)(C)C
InChI InChI=1S/C23H24O6/c1-10(2)6-7-12-8-13(24)19(25)22-16(12)20(26)17-14(29-22)9-15-18(21(17)27)23(4,5)11(3)28-15/h6,8-9,11,24-25,27H,7H2,1-5H3
InChI Key VODXTKBNNLRCHN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H24O6
Molecular Weight 396.40 g/mol
Exact Mass 396.15728848 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 5.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,8,9-trihydroxy-2,3,3-trimethyl-6-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one

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 99.69% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 94.56% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.60% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.70% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.65% 89.00%
CHEMBL2581 P07339 Cathepsin D 91.18% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.12% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.03% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.31% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.53% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 86.44% 91.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.37% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.72% 85.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.26% 89.34%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.64% 94.80%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.28% 94.42%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.55% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.53% 95.89%

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.
Maclura pomifera

Cross-Links

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PubChem 100960266
LOTUS LTS0101936
wikiData Q104392695