(4aR,5R,8R,8aR)-8-[(1S)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid

Details

• Internal ID: ba0ab740-d31e-4e82-8d3c-d0dccc546ab9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4aR,5R,8R,8aR)-8-[(1S)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
• SMILES (Canonical): CC1CCC(C2C1CCC(=C2)C(=O)O)C(C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@H]([C@H]2[C@@H]1CCC(=C2)C(=O)O)[C@H](C)C(=O)O
• InChI: InChI=1S/C15H22O4/c1-8-3-5-12(9(2)14(16)17)13-7-10(15(18)19)4-6-11(8)13/h7-9,11-13H,3-6H2,1-2H3,(H,16,17)(H,18,19)/t8-,9+,11-,12+,13-/m1/s1
• InChI Key: KRUUDBOQHFKKKU-XUEURGHRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.20

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
CHEMBL4040	P28482	MAP kinase ERK2	97.54%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.26%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.99%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.85%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.55%	93.00%

Plants that contains it

• Eremophila mitchellii

Cross-Links

• PubChem: 163007664
• LOTUS: LTS0224807
• wikiData: Q105145250