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Xylodonin A

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 b7b454d2-4d4e-4ff0-8033-cfb483b2ab97
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name [(5S,5aS,9aS)-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical) CC1(CCCC2(C1C(CC3=C2C(=O)OC3)OC(=O)C=CC4=CC=CC=C4)C)C
SMILES (Isomeric) C[C@]12CCCC([C@@H]1[C@H](CC3=C2C(=O)OC3)OC(=O)/C=C/C4=CC=CC=C4)(C)C
InChI InChI=1S/C24H28O4/c1-23(2)12-7-13-24(3)20-17(15-27-22(20)26)14-18(21(23)24)28-19(25)11-10-16-8-5-4-6-9-16/h4-6,8-11,18,21H,7,12-15H2,1-3H3/b11-10+/t18-,21-,24+/m0/s1
InChI Key GYIRVKUSWUIOGZ-BIGKGVTBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H28O4
Molecular Weight 380.50 g/mol
Exact Mass 380.19875937 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 5.30

Synonyms

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CHEMBL4453961

2D Structure

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2D Structure of Xylodonin A

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 97.95% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.75% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.57% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 95.53% 90.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.63% 94.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.88% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.25% 94.62%
CHEMBL2581 P07339 Cathepsin D 87.96% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.81% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.30% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.75% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.52% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.28% 99.23%
CHEMBL5028 O14672 ADAM10 84.13% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.92% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.44% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 145721261
LOTUS LTS0091799
wikiData Q105023833