(1S,2S,8S)-2-hydroxy-2-methyl-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid

Details

• Internal ID: a8c3e3a5-b1e1-4f3d-b5ed-aa69e993473f
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines
• IUPAC Name: (1S,2S,8S)-2-hydroxy-2-methyl-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid
• SMILES (Canonical): CC1(CN2CCCC2C1C(=O)O)O
• SMILES (Isomeric): C[C@]1(CN2CCC[C@H]2[C@@H]1C(=O)O)O
• InChI: InChI=1S/C9H15NO3/c1-9(13)5-10-4-2-3-6(10)7(9)8(11)12/h6-7,13H,2-5H2,1H3,(H,11,12)/t6-,7+,9+/m0/s1
• InChI Key: NXSSHBBKWONHSM-LKEWCRSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₅NO₃
• Molecular Weight: 185.22 g/mol
• Exact Mass: 185.10519334 g/mol
• Topological Polar Surface Area (TPSA): 60.80 Ų
• XlogP: -2.00

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	91.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.15%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.46%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.04%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	85.92%	83.82%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.42%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.21%	95.89%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.26%	95.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.19%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	80.98%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.78%	93.00%

Plants that contains it

• Tussilago farfara

Cross-Links

• PubChem: 131115192
• LOTUS: LTS0206744
• wikiData: Q105187311