Drimenin

Details

• Internal ID: 41674932-dde3-4811-90cd-1c96b19d6835
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one
• SMILES (Canonical): CC1(CCCC2(C1CC=C3C2C(=O)OC3)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1CC=C3[C@@H]2C(=O)OC3)(C)C
• InChI: InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3/t11-,12+,15-/m0/s1
• InChI Key: BQNSBENKJCLJGN-ZOWXZIJZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.60

Synonyms

• Drimenin [MI]
• (-)-Drimenin
• 2326-89-8
• UNII-Z8JC838JKO
• Z8JC838JKO
• CHEBI:4715
• (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one
• Naphtho(1,2-C)furan-1(3H)-one, 5,5a,6,7,8,9,9a,9b-octahydro-6,6,9a-trimethyl-, (5aS,9aS,9bR)-
• Naphtho[1,2-c]furan-1(3H)-one, 5,5a,6,7,8,9,9a,9b-octahydro-6,6,9a-trimethyl-, (5aS,9aS,9bR)-
• C09399
• CHEMBL457165
• SCHEMBL7620450
• DTXSID50331770
• BDBM50465350
• Q27106445

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	970 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.83%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.87%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.21%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.49%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.32%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	88.17%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.27%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.00%	86.33%

Plants that contains it

• Cinnamodendron corticosum
• Persicaria minor
• Porella canariensis
• Porella cordaeana

Cross-Links

• PubChem: 442202
• LOTUS: LTS0041509
• wikiData: Q27106445