(-)-Dihydropertusaric acid

Details

• Internal ID: db5bb03f-cf89-42e0-b1d3-fdd64df46d8e
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid
• SMILES (Canonical): CC1C(C(OC1=O)CCCCCCCCCCCCC(=O)C)C(=O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H](OC1=O)CCCCCCCCCCCCC(=O)C)C(=O)O
• InChI: InChI=1S/C20H34O5/c1-15(21)13-11-9-7-5-3-4-6-8-10-12-14-17-18(19(22)23)16(2)20(24)25-17/h16-18H,3-14H2,1-2H3,(H,22,23)/t16-,17-,18-/m0/s1
• InChI Key: GITAQGNGLWXMTE-BZSNNMDCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₅
• Molecular Weight: 354.50 g/mol
• Exact Mass: 354.24062418 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 5.10

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	99.67%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.50%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.88%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.74%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.96%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.43%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583310
• LOTUS: LTS0074391
• wikiData: Q75058939