Cytosporone B

Details

• Internal ID: a059eb65-971e-423d-913c-0349a651d7f2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
• InChI: InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3
• InChI Key: UVVWQQKSNZLUQA-UHFFFAOYSA-N
• Popularity: 44 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₅
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.17802393 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.60

Synonyms

• 321661-62-5
• Ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
• DTXSID80443557
• Csn-B
• RefChem:130437
• DTXCID80394378
• 663-384-4
• dothiorelone G
• (3,5-Dihydroxy-2-octanoyl-phenyl)-acetic acid ethyl ester
• Csn-B;Dothiorelone G
• MFCD12912406
• ethyl 3,5-dihydroxy-2-(1-oxooctyl)-benzeneacetate
• ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate
• 3,5-Dihydroxy-2-(1-oxooctyl)benzeneacetic acid ethyl ester
• Cytosporone B?
• Benzeneacetic acid, 3,5-dihydroxy-2-(1-oxooctyl)-, ethyl ester
• Ethyl 2-(3,5-dihydroxy-2-octanoyl-phenyl)acetate
• GTPL5424
• orb1303487
• CHEMBL1221517
• SCHEMBL14900697
• SCHEMBL29893194
• CHEBI:95039
• HMS3740I13
• Cytosporone B, >=98% (HPLC)
• EX-A4029
• HY-N2148
• BDBM50378798
• AKOS027470187
• CS-6882
• EBC-617050
• AC-36470
• AS-16748
• DA-72514
• NS00018042
• S6674
• Ethyl (3,5-dihydroxy-2-octanoylphenyl)acetate
• W16910
• BRD-K86191271-001-01-9
• Q27076966
• 3,5-Dihydroxy-2-(1-oxooctyl)benzeneacetic acid ethyl ester, Csn-B
• 3,5-Dihydroxy-2-(1-oxooctyl)-benzeneacetic acid, ethyl ester, Csn-B
• Dothiorelone G; 3,5-Dihydroxy-2-(1-oxooctyl)benzeneacetic Acid Ethyl Ester
• E4L

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293229	P22736	Nuclear receptor subfamily 4 group A member 1	720 nM	Kd	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	99.21%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.34%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.54%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.83%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.70%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.70%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.21%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.96%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.86%	90.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.83%	96.12%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10687292
• LOTUS: LTS0075422
• wikiData: Q27076966