(3aR,4aS,8aR,9aR)-8a-methyl-2,3,5-trimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4a-ol

Details

• Internal ID: 0f8a1127-17ce-4928-9f5a-f5c2edf83e3f
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3aR,4aS,8aR,9aR)-8a-methyl-2,3,5-trimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4a-ol
• InChI: InChI=1S/C16H22O2/c1-10-6-5-7-15(4)9-14-13(8-16(10,15)17)11(2)12(3)18-14/h13-14,17H,1-3,5-9H2,4H3/t13-,14-,15-,16+/m1/s1
• InChI Key: BRGBGTWCHCTWLY-FPCVCCKLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₂
• Molecular Weight: 246.34 g/mol
• Exact Mass: 246.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.60

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.19%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.40%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.25%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.99%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	85.36%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.17%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.97%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.12%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.04%	95.50%

Plants that contains it

• Calea prunifolia

Cross-Links

• PubChem: 162914201
• LOTUS: LTS0108313
• wikiData: Q104944779