(5S)-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran

Details

• Internal ID: 0a9b4250-5b85-47cb-9f90-a1f4db4ed497
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (5S)-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran
• SMILES (Canonical): CC1CCCC2=C1C(=C3C(=COC3=C2OC)C)C
• SMILES (Isomeric): C[C@H]1CCCC2=C1C(=C3C(=COC3=C2OC)C)C
• InChI: InChI=1S/C16H20O2/c1-9-6-5-7-12-13(9)11(3)14-10(2)8-18-16(14)15(12)17-4/h8-9H,5-7H2,1-4H3/t9-/m0/s1
• InChI Key: UEDLZOGZBHTJJV-VIFPVBQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₂
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.146329876 g/mol
• Topological Polar Surface Area (TPSA): 22.40 Ų
• XlogP: 4.70

Synonyms

There are no found synonyms.

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	94.16%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.48%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.85%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.69%	92.94%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.83%	94.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.92%	94.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.50%	86.00%
CHEMBL1871	P10275	Androgen Receptor	81.14%	96.43%

Plants that contains it

• Euryops linifolius
• Ligularia virgaurea
• Packera coahuilensis
• Senecio coronatus
• Senecio subsessilis

Cross-Links

• PubChem: 14707237
• LOTUS: LTS0139330
• wikiData: Q105270807