Ambroxan

Details

• Internal ID: 46371186-5388-4491-8224-c7132c331948
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3aR,5aS,9aS,9bR)-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): C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCO3)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/t12-,13+,15-,16+/m0/s1
• InChI Key: YPZUZOLGGMJZJO-LQKXBSAESA-N
• Popularity: 119 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

• 6790-58-5
• Ambroxide
• Ambroxan
• Ambrox
• (-)-ambrox
• FEMA No. 3471
• (+/-)-Ambrox
• Ambroxide, (+/-)-
• K60YJF1E9A
• TD34B3O8M9
• DTXSID0047113
• CHEBI:78307
• 8alpha,12-Oxido-13,14,15,16-tetranorlabdane
• (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyldodecahydronaphtho[2,1-b]furan
• Naphtho(2,1-b)furan, dodecahydro-3a,6,6,9a-tetramethyl-, (3aR,5aS,9aS,9bR)-
• (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
• 1,5,5,9-Tetramethyl-13-oxatricyclo (8.3.0.0.(4.9))tridecane
• 1,5,5,9-Tetramethyl-13-oxatricyclo(8.3.0.0(4,9))tridecane, (-)-
• Naphtho(2,1-b)furan, dodecahydro-3a,6,6,9a-tetramethyl-, (3aR,5aS,9aS,9bR)-rel-
• 100679-85-4
• Ambroxide, (-)-
• UNII-TD34B3O8M9
• 1,5,5,9-Tetramethyl-13-oxatricyclo[8.3.0.04,9]tridecane
• EINECS 229-861-2
• AMBERMOX
• AMBROFIX
• ORCANOX
• AMBROXIDE [MI]
• UNII-K60YJF1E9A
• (-)-Ambroxide, 99%
• EC 229-861-2
• (-)-NORLABDANE OXIDE
• SCHEMBL114912
• (-)-Ambroxide, >=99%
• CHEMBL496447
• DTXCID8027113
• YPZUZOLGGMJZJO-LQKXBSAESA-N
• (-)-Ambroxide, analytical standard
• HY-N1384
• Tox21_302674
• MFCD00134491
• s5175
• AKOS025311143
• CCG-266845
• NCGC00256883-01
• AC-35128
• AS-56452
• Dodecahydro-3a,6,6,9a-tetramethylnaphtho(2,1-b)furan, (3aR-(3aalpha,5abeta,9aalpha,9bbeta))-
• Naphtho(2,1-b)furan, dodecahydro-3a,6,6,9a-tetramethyl-, (3aR-(3aalpha,5abeta,9aalpha,9bbeta))-
• CAS-6790-58-5
• CS-0016804
• 4-Pentyloxyphenyl-4-Trans-PropylcyclohexylBenzo
• D88521
• A575915
• A-575915
• Q2793438
• F0001-1783
• 1,5,5,9-Tetramethyl-13-oxatricyclo[8.3.0.0(4,9)]tridecane
• 1,5,5,9-Tetramethyl-13-oxatricyclo(8.3.0.0(sup 4,9))tridecane
• (+/-)-(3aalpha,5abeta,9aalpha,9bbeta)-3a,6,6,9a-Tetramethyldodecahydronaphtho(2,1-b)furan
• Naphtho(2,1-b)furan, dodecahydro-3a,6,6,9a-tetramethyl-, (3aalpha,5abeta,9aalpha,9bbeta)-
• (+/-)-(3A.ALPHA.,5A.BETA.,9A.ALPHA.,9B.BETA.)-3A,6,6,9A-TETRAMETHYLDODECAHYDRONAPHTHO(2,1-B)FURAN
• (3AR-(3aalpha,5abeta,9aalpha,9bbeta))-dodecahydro-3a,6,6,9a-tetramethylnaphtho(2,1-b)furan
• NAPHTHO(2,1-B)FURAN, DODECAHYDRO-3A,6,6,9A-TETRAMETHYL-, (3A.ALPHA.,5A.BETA.,9A.ALPHA.,9B.BETA.)-
• NAPHTHO(2,1-B)FURAN, DODECAHYDRO-3A,6,6,9A-TETRAMETHYL-, (3A.ALPHA.,5A.BETA.,9A.ALPHA.,9B.BETA.)-(+/-)-
• Naphtho(2,1-b)furan, dodecahydro-3a,6,6,9a-tetramethyl-, (3aalpha,5abeta,9aalpha,9bbeta)-(+/-)-
• NAPHTHO(2,1-B)FURAN, DODECAHYDRO-3A,6,6,9A-TETRAMETHYL-, (3AR-(3A.ALPHA.,5A.BETA.,9A.ALPHA.,9B.BETA.))-

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 × incanus
• Cistus creticus

Cross-Links

• PubChem: 10857465
• LOTUS: LTS0264157
• wikiData: Q2793438