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Xyloketal G

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 6d596859-83e4-4fa0-9f87-accc8ade46c0
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
IUPAC Name 1-[(3R,3aR,9aR)-7-hydroxy-3,9a-dimethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-6-yl]ethanone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H18O4/c1-8-7-18-15(3)12(8)5-10-4-11(9(2)16)13(17)6-14(10)19-15/h4,6,8,12,17H,5,7H2,1-3H3/t8-,12+,15+/m0/s1
InChI Key BFLZUNPIROUVLO-IBRIGMFSSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C15H18O4
Molecular Weight 262.30 g/mol
Exact Mass 262.12050905 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 2.80

Synonyms

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BFLZUNPIROUVLO-IBRIGMFSSA-
1-[(3R,3aR,9aR)-7-hydroxy-3,9a-dimethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-6-yl]ethanone
InChI=1/C15H18O4/c1-8-7-18-15(3)12(8)5-10-4-11(9(2)16)13(17)6-14(10)19-15/h4,6,8,12,17H,5,7H2,1-3H3/t8-,12+,15+/m0/s1

2D Structure

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2D Structure of Xyloketal G

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 98.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.53% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.52% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.90% 85.14%
CHEMBL2581 P07339 Cathepsin D 90.23% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.83% 91.19%
CHEMBL236 P41143 Delta opioid receptor 85.73% 99.35%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.49% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.03% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.92% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.94% 94.80%
CHEMBL4040 P28482 MAP kinase ERK2 82.89% 83.82%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.77% 89.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.92% 91.07%
CHEMBL2535 P11166 Glucose transporter 80.28% 98.75%

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.
There are no matching plants.

Cross-Links

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PubChem 21778202
LOTUS LTS0126856
wikiData Q104934440