Auricularine

Details

• Internal ID: 517ffc22-e237-45d1-8bba-a2a4a3828186
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: N,N-dimethyl-2-[2-[(1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6,11-tetraen-16-yl]-1H-indol-3-yl]ethanamine
• SMILES (Canonical): CC1=CC2C(C(C34C2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCN(C)C)C(C1)(C)C
• SMILES (Isomeric): CC1=C[C@H]2[C@@H]([C@H]([C@]34[C@]2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCN(C)C)C(C1)(C)C
• InChI: InChI=1S/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3/t25-,28-,29-,32+,33+/m0/s1
• InChI Key: RTHNIWHULJBNTJ-BXFVMDGOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂N₄
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.34094736 g/mol
• Topological Polar Surface Area (TPSA): 34.30 Ų
• XlogP: 6.20

Synonyms

• 73706-32-8
• C09043
• N,N-dimethyl-2-[2-[(1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6,11-tetraen-16-yl]-1H-indol-3-yl]ethanamine
• AC1L9C25
• CHEBI:2927
• CHEMBL4165417
• DTXSID40331704
• Q27105884

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
CHEMBL1914	P06276	Butyrylcholinesterase	99.21%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.01%	96.09%
CHEMBL233	P35372	Mu opioid receptor	98.07%	97.93%
CHEMBL2581	P07339	Cathepsin D	97.86%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	97.43%	94.75%
CHEMBL3524	P56524	Histone deacetylase 4	96.21%	92.97%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	95.89%	90.71%
CHEMBL228	P31645	Serotonin transporter	95.43%	95.51%
CHEMBL240	Q12809	HERG	94.89%	89.76%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	94.79%	85.49%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.58%	88.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.54%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.31%	93.99%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.49%	93.40%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.07%	94.62%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.67%	90.08%
CHEMBL5805	Q9NR97	Toll-like receptor 8	90.36%	96.25%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	90.09%	97.50%
CHEMBL255	P29275	Adenosine A2b receptor	89.77%	98.59%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.39%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	86.85%	94.45%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	86.03%	85.83%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.31%	89.44%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.84%	95.17%
CHEMBL4302	P08183	P-glycoprotein 1	84.64%	92.98%
CHEMBL5493	O15552	Free fatty acid receptor 2	84.01%	92.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.42%	89.00%
CHEMBL5028	O14672	ADAM10	83.35%	97.50%
CHEMBL202	P00374	Dihydrofolate reductase	80.91%	89.92%
CHEMBL4208	P20618	Proteasome component C5	80.90%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.86%	95.89%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.82%	96.39%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.60%	93.81%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.48%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.47%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.04%	96.67%

Plants that contains it

• Exallage auricularia
• Millettia extensa

Cross-Links

• PubChem: 441990
• LOTUS: LTS0097018
• wikiData: Q27105884