9-Hydroxycedr-8-ene-10,11-dione

Details

• Internal ID: 26764aba-a177-4552-9ccc-187fb272f21e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: 9-hydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
• SMILES (Canonical): CC1CCC2C13C(=O)C(C2(C)C)C(=C(C3=O)O)C
• SMILES (Isomeric): CC1CCC2C13C(=O)C(C2(C)C)C(=C(C3=O)O)C
• InChI: InChI=1S/C15H20O3/c1-7-5-6-9-14(3,4)10-8(2)11(16)13(18)15(7,9)12(10)17/h7,9-10,16H,5-6H2,1-4H3
• InChI Key: JSYQPAIDLVPBDA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.70

Synonyms

• 9-Hydroxycedr-8-ene-10,11-dione

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	89.41%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.58%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.87%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.94%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	86.78%	94.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.87%	90.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.90%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.58%	92.94%

Plants that contains it

• Acourtia carpholepis
• Acourtia nana
• Coreocarpus arizonicus

Cross-Links

• PubChem: 12314344
• LOTUS: LTS0137348
• wikiData: Q82921991