1,3,10,11,12,21,23-Heptahydroxy-2,8,13,16,22-pentaoxahexacyclo[16.5.2.03,21.06,20.09,14.019,23]pentacosa-5,18(25)-diene-4,7,17,24-tetrone

Details

• Internal ID: 4bd53ba4-ce63-4fc5-a086-469e54dcd078
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 1,3,10,11,12,21,23-heptahydroxy-2,8,13,16,22-pentaoxahexacyclo[16.5.2.03,21.06,20.09,14.019,23]pentacosa-5,18(25)-diene-4,7,17,24-tetrone
• InChI: InChI=1S/C20H18O16/c21-7-1-4-9-10-5(2-8(22)18(29)20(10,31)36-19(9,30)17(7,28)35-18)15(26)34-13-6(3-32-14(4)25)33-16(27)12(24)11(13)23/h1-2,6,9-13,16,23-24,27-31H,3H2
• InChI Key: PXLGMDOZNDSXDA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₁₆
• Molecular Weight: 514.30 g/mol
• Exact Mass: 514.05948448 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: -6.10

Synonyms

There are no found synonyms.

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	98.37%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.34%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.97%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.27%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.83%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.53%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.28%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.87%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	83.13%	95.93%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	81.88%	95.48%
CHEMBL2581	P07339	Cathepsin D	80.03%	98.95%

Plants that contains it

• Carpinus japonica

Cross-Links

• PubChem: 14559495
• LOTUS: LTS0132383
• wikiData: Q105216233