6-Hydroxypunctaporonin E

Details

• Internal ID: 7eb6fe36-c88d-4c67-af5a-c8a88fcc0ede
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (2aS,3S,4aR,7R,7aR,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[g]indene-2a,3,7-triol
• InChI: InChI=1S/C15H24O4/c1-12(2)6-9-14(8-16)10(17)4-5-13(14,3)7-11(18)15(9,12)19/h4-5,9-11,16-19H,6-8H2,1-3H3/t9-,10-,11+,13+,14+,15-/m1/s1
• InChI Key: BHYNWCIZAMGPRG-FPPVMWEASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.90

Synonyms

• CHEMBL517989
• (2aS,3S,4aR,7R,7aR,7bR)-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[g]indene-2a,3,7-triol
• InChI=1/C15H24O4/c1-12(2)6-9-14(8-16)10(17)4-5-13(14,3)7-11(18)15(9,12)19/h4-5,9-11,16-19H,6-8H2,1-3H3/t9-,10?,11?,13+,14+,15-/m1/s

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.63%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.73%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	88.24%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.40%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.58%	91.11%
CHEMBL4208	P20618	Proteasome component C5	81.28%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11579879
• LOTUS: LTS0231374
• wikiData: Q77491504