[(4R,4aR,7R,7aR)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate

Details

• Internal ID: 94b13b83-2c1c-4994-a053-0b2dc4cb9a30
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(4R,4aR,7R,7aR)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate
• SMILES (Canonical): CC1C[N+](CC2C1CCC2COC(=O)C3=CC=CC=C3)(C)C
• SMILES (Isomeric): C[C@H]1C[N+](C[C@@H]2[C@@H]1CC[C@H]2COC(=O)C3=CC=CC=C3)(C)C
• InChI: InChI=1S/C19H28NO2/c1-14-11-20(2,3)12-18-16(9-10-17(14)18)13-22-19(21)15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3/q+1/t14-,16-,17+,18-/m0/s1
• InChI Key: WIZMGHKBJJVAEH-OWLYRPNTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈NO₂+
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.212004136 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.80

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	97.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.75%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.84%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.07%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	89.42%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.44%	95.56%
CHEMBL2535	P11166	Glucose transporter	84.21%	98.75%
CHEMBL5028	O14672	ADAM10	83.24%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.79%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.30%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.05%	91.11%

Plants that contains it

• Incarvillea delavayi

Cross-Links

• PubChem: 101250592
• LOTUS: LTS0076885
• wikiData: Q105306613