Preussomerin A

Details

• Internal ID: eac0752e-d6c6-41fc-bdc3-172dbdb71301
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (1S,2R,4R,5R,12R,15S)-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaene-5,7,15-triol
• InChI: InChI=1S/C20H14O7/c21-9-6-7-19-14-8(9)2-1-3-11(14)26-20(27-19)15-12(25-19)5-4-10(22)13(15)16(23)17-18(20)24-17/h1-7,9,16-18,21-23H/t9-,16+,17+,18+,19+,20-/m0/s1
• InChI Key: YYUIJBSRPPKHNR-YIHIMSTHSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₄O₇
• Molecular Weight: 366.30 g/mol
• Exact Mass: 366.07395278 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.50

Synonyms

• SCHEMBL6804480
• CHEMBL3956586

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	98.60%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	94.28%	83.82%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.93%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.79%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.36%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.80%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.24%	85.14%
CHEMBL2581	P07339	Cathepsin D	83.64%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.45%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.93%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14683342
• LOTUS: LTS0058124
• wikiData: Q77419961