Deoxybuddlejone

Details

• Internal ID: 4567f93f-fc97-4169-81da-6e0ec2b57737
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-1-one
• SMILES (Canonical): CC(C)C1=CC=C2C(=CCC3C2(CCCC3(C)C)C)C1=O
• SMILES (Isomeric): CC(C)C1=CC=C2C(=CC[C@@H]3[C@@]2(CCCC3(C)C)C)C1=O
• InChI: InChI=1S/C20H28O/c1-13(2)14-7-9-16-15(18(14)21)8-10-17-19(3,4)11-6-12-20(16,17)5/h7-9,13,17H,6,10-12H2,1-5H3/t17-,20+/m0/s1
• InChI Key: LIYZCWXRVNEQMR-FXAWDEMLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O
• Molecular Weight: 284.40 g/mol
• Exact Mass: 284.214015512 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 5.80

Synonyms

• CHEMBL506233

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.21%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	96.50%	83.82%
CHEMBL1937	Q92769	Histone deacetylase 2	94.74%	94.75%
CHEMBL2581	P07339	Cathepsin D	94.13%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.76%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.82%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.58%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.36%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.82%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.64%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.80%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.93%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.65%	97.09%

Plants that contains it

• Buddleja globosa

Cross-Links

• PubChem: 10334095
• LOTUS: LTS0069793
• wikiData: Q105152438