(1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran

Details

• Internal ID: 3bddf756-9512-4274-bcfe-c0c0772a3cb2
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
• SMILES (Canonical): CC1(CCCC2(C1CC=C3C2C(OC3OC)OC)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1CC=C3[C@@H]2[C@@H](O[C@@H]3OC)OC)(C)C
• InChI: InChI=1S/C17H28O3/c1-16(2)9-6-10-17(3)12(16)8-7-11-13(17)15(19-5)20-14(11)18-4/h7,12-15H,6,8-10H2,1-5H3/t12-,13+,14-,15+,17-/m0/s1
• InChI Key: HYRVHIVQEKPZTE-SVZOTFJBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 3.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.03%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.47%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.62%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.20%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.01%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.68%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.12%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.32%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.76%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.31%	93.40%
CHEMBL1937	Q92769	Histone deacetylase 2	81.28%	94.75%

Plants that contains it

• Persicaria hydropiper

Cross-Links

• PubChem: 10333888
• LOTUS: LTS0197875
• wikiData: Q105035448