18,20-Seco-E-noryohimban-16-methanol

Details

• Internal ID: 56c45583-313a-451b-98df-a30916437087
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: 2-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)butan-1-ol
• SMILES (Canonical): CCC(CO)C1CCN2CCC3=C(C2C1)NC4=CC=CC=C34
• SMILES (Isomeric): CCC(CO)C1CCN2CCC3=C(C2C1)NC4=CC=CC=C34
• InChI: InChI=1S/C19H26N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h3-6,13-14,18,20,22H,2,7-12H2,1H3
• InChI Key: AUCOPKHCXOXBJB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆N₂O
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.204513457 g/mol
• Topological Polar Surface Area (TPSA): 39.30 Ų
• XlogP: 3.20

Synonyms

• AUCOPKHCXOXBJB-UHFFFAOYSA-N
• DTXSID701289301
• 27665-49-2
• 2-(1,2,3,4,6,7,12,12b-Octahydroindolo[2,3-a]quinolizin-2-yl)-1-butanol #
• Indolo[2,3-a]quinolizine-2-ethanol, .beta.-ethyl-1,2,3,4,6,7,12,12b-octahydro-, [2R-[2.alpha.(R*),12b.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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.05%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.88%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.49%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.64%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.30%	88.56%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	87.27%	97.50%
CHEMBL240	Q12809	HERG	86.75%	89.76%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	86.33%	90.71%
CHEMBL2535	P11166	Glucose transporter	85.54%	98.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.89%	97.50%
CHEMBL1914	P06276	Butyrylcholinesterase	83.74%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.15%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.54%	93.99%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.46%	95.83%
CHEMBL255	P29275	Adenosine A2b receptor	81.17%	98.59%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	80.89%	97.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.72%	95.89%
CHEMBL5028	O14672	ADAM10	80.30%	97.50%

Plants that contains it

• Strychnos potatorum

Cross-Links

• PubChem: 598566
• LOTUS: LTS0206962
• wikiData: Q104918843