(1S,4R,12R,15R)-15-ethyl-11-aza-1-azoniapentacyclo[13.3.1.01,12.04,12.05,10]nonadeca-5,7,9-trien-4-ol

Details

• Internal ID: 1ca46cd7-e076-432b-a34e-1c649189b7de
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: (1S,4R,12R,15R)-15-ethyl-11-aza-1-azoniapentacyclo[13.3.1.01,12.04,12.05,10]nonadeca-5,7,9-trien-4-ol
• SMILES (Canonical): CCC12CCC[N+]3(C1)CCC4(C3(CC2)NC5=CC=CC=C54)O
• SMILES (Isomeric): CC[C@]12CCC[N@@+]3(C1)CC[C@@]4([C@]3(CC2)NC5=CC=CC=C54)O
• InChI: InChI=1S/C19H27N2O/c1-2-17-8-5-12-21(14-17)13-11-18(22)15-6-3-4-7-16(15)20-19(18,21)10-9-17/h3-4,6-7,20,22H,2,5,8-14H2,1H3/q+1/t17-,18-,19-,21+/m1/s1
• InChI Key: YMRLYQGSGLAWTN-XCJLJZCSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₇N₂O+
• Molecular Weight: 299.40 g/mol
• Exact Mass: 299.212338489 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 2.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.00%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.17%	82.69%
CHEMBL2581	P07339	Cathepsin D	91.01%	98.95%
CHEMBL4208	P20618	Proteasome component C5	90.05%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.90%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.14%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.61%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.24%	86.33%

Plants that contains it

• Melodinus fusiformis

Cross-Links

• PubChem: 163188936
• LOTUS: LTS0193220
• wikiData: Q105350696