(1R,2R,5S)-2-[(1S)-1-carboxyethyl]-5-methylcyclopentane-1-carboxylic acid

Details

• Internal ID: 8c70245c-7b67-4910-9935-77b2e35d272f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (1R,2R,5S)-2-[(1S)-1-carboxyethyl]-5-methylcyclopentane-1-carboxylic acid
• SMILES (Canonical): CC1CCC(C1C(=O)O)C(C)C(=O)O
• SMILES (Isomeric): C[C@H]1CC[C@@H]([C@@H]1C(=O)O)[C@H](C)C(=O)O
• InChI: InChI=1S/C10H16O4/c1-5-3-4-7(6(2)9(11)12)8(5)10(13)14/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-,7+,8+/m0/s1
• InChI Key: OIFCPZGZZQQDNO-RULNZFCNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₄
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.10485899 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.70

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	92.48%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.25%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.95%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.67%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.18%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.24%	94.80%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.47%	95.71%
CHEMBL4040	P28482	MAP kinase ERK2	80.37%	83.82%

Plants that contains it

• Nepeta cataria

Cross-Links

• PubChem: 131215292
• LOTUS: LTS0208769
• wikiData: Q105184651