7-Ketoisodrimenin

Details

• Internal ID: 365491da-946e-4d5d-a161-2172186c618f
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (5aS,9aS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1,4-dione
• SMILES (Canonical): CC1(CCCC2(C1CC(=O)C3=C2C(=O)OC3)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1CC(=O)C3=C2C(=O)OC3)(C)C
• InChI: InChI=1S/C15H20O3/c1-14(2)5-4-6-15(3)11(14)7-10(16)9-8-18-13(17)12(9)15/h11H,4-8H2,1-3H3/t11-,15-/m0/s1
• InChI Key: DUXBZCLJTPCFOX-NHYWBVRUSA-N
• Popularity: 4 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): 43.40 Ų
• XlogP: 2.90

Synonyms

• 7-oxoisodrimenin
• CHEMBL451021
• AKOS040762612
• 73036-54-1

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	94.61%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.20%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.55%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.49%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.37%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.05%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.03%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.52%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.32%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	82.66%	97.79%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.18%	93.04%

Plants that contains it

• Zygogynum pancheri

Cross-Links

• PubChem: 13281820
• LOTUS: LTS0058917
• wikiData: Q104989575