(4R,4aS,7R,7aR)-2,4,7-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-ol

Details

• Internal ID: a41edc75-4857-4df9-9b4c-d4698440ece8
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: (4R,4aS,7R,7aR)-2,4,7-trimethyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-ol
• SMILES (Canonical): CC1CCC2(C1CN(CC2C)C)O
• SMILES (Isomeric): C[C@@H]1CC[C@]2([C@H]1CN(C[C@H]2C)C)O
• InChI: InChI=1S/C11H21NO/c1-8-4-5-11(13)9(2)6-12(3)7-10(8)11/h8-10,13H,4-7H2,1-3H3/t8-,9-,10+,11+/m1/s1
• InChI Key: PZZXYDQKZIGACT-ZNSHCXBVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₁NO
• Molecular Weight: 183.29 g/mol
• Exact Mass: 183.162314293 g/mol
• Topological Polar Surface Area (TPSA): 23.50 Ų
• XlogP: 1.60

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.03%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.32%	96.09%
CHEMBL238	Q01959	Dopamine transporter	90.75%	95.88%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.10%	91.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.62%	82.69%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.31%	94.78%
CHEMBL206	P03372	Estrogen receptor alpha	80.66%	97.64%

Plants that contains it

• Tecoma stans

Cross-Links

• PubChem: 162948943
• LOTUS: LTS0152004
• wikiData: Q105217282