Ambrox

Details

• Internal ID: 2d87ec6d-8c4b-49ed-8415-643d5f0e88e7
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
• SMILES (Canonical): CC1(CCCC2(C1CCC3(C2CCO3)C)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CCC3(C2CCO3)C)C)C
• InChI: InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3
• InChI Key: YPZUZOLGGMJZJO-UHFFFAOYSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O
• Molecular Weight: 236.39 g/mol
• Exact Mass: 236.214015512 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 4.70

Synonyms

• 3738-00-9
• AMBROX DL
• Amberlyn
• Ambronide
• 3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
• dodecahydro-3a,6,6,9a-tetramethylnaphtho[2,1-b]furan
• Naphtho[2,1-b]furan, dodecahydro-3a,6,6,9a-tetramethyl-
• Dodecahydro-3a,6,6,9a-tetramethylnaphtho(2,1-b)furan
• Naphtho(2,1-b)furan, dodecahydro-3a,6,6,9a-tetramethyl-
• Ambrotech
• Cetalox
• Tetramethyl-perhydronaphthofuran
• N-Epoxide
• Dodecahydrotetramethyl naphthofuran
• (?)-Ambroxide
• 3a,6,6,9a-tetramethylperhydronaphtho[2,1-b]furan
• EINECS 223-118-6
• Bicyclofarnesyl epoxide
• EC 223-118-6
• 1,5,5,9-Tetramethyl-13-oxatricyclo[8.3.0.04,9]tridecane
• SCHEMBL236500
• 3a,6,6,9a-Tetramethyldodecahydronaphtho[2,1-b]furan
• Dodecahydro-3a,6,6,9a-tetramethylnaphto(2,1-b)furan
• CHEMBL3728760
• DTXSID2048119
• FEMA 3471
• Dodecahydro-3a,6,6,9a-tetramethylnaphtho(2,1-beta)furan
• CHEBI:171882
• MFCD01079752
• AKOS000621409
• AKOS024304456
• FT-0625564
• FT-0625565
• 3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan
• Dodecahydro-3a,6,6,9a-tetramethylnaphtho[2,1-.beta.]furan
• 3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzouran
• 3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e]benzofuran

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	95.81%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.43%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.29%	96.38%
CHEMBL237	P41145	Kappa opioid receptor	88.28%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.28%	97.09%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	87.05%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.11%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.21%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.71%	93.04%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.73%	99.18%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.57%	95.58%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.34%	98.99%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.02%	95.50%
CHEMBL259	P32245	Melanocortin receptor 4	81.84%	95.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.36%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.59%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.30%	82.69%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.20%	85.30%
CHEMBL1937	Q92769	Histone deacetylase 2	80.04%	94.75%

Plants that contains it

• Cistus ladanifer

Cross-Links

• PubChem: 107166
• LOTUS: LTS0202198
• wikiData: Q81976567