Libertellenone B

Details

• Internal ID: 6c507319-bfc1-4451-bfd3-ac3bf5f876a9
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: (1R,4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-5,6-dihydro-2H-phenanthren-9-one
• InChI: InChI=1S/C20H26O4/c1-5-17(2)9-10-20(24)13(11-17)14(22)15(23)16-18(3,12-21)7-6-8-19(16,20)4/h5-6,8,11,21,23-24H,1,7,9-10,12H2,2-4H3/t17-,18-,19-,20+/m0/s1
• InChI Key: LFRSXNQOAUFLLU-LWYYNNOASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.50

Synonyms

• CHEMBL5196569

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	96.91%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.65%	83.82%
CHEMBL1937	Q92769	Histone deacetylase 2	92.31%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.90%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.52%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.79%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.12%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.85%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.79%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21778240
• LOTUS: LTS0219447
• wikiData: Q77492263