6-[(1'R,2'S)-dihydroxypentyl]-2H-pyran-2-one

Details

• Internal ID: f7e88cf1-6e3f-4efd-954a-4ba034fbbfdc
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(1R,2S)-1,2-dihydroxypentyl]pyran-2-one
• SMILES (Canonical): CCCC(C(C1=CC=CC(=O)O1)O)O
• SMILES (Isomeric): CCC[C@@H]([C@H](C1=CC=CC(=O)O1)O)O
• InChI: InChI=1S/C10H14O4/c1-2-4-7(11)10(13)8-5-3-6-9(12)14-8/h3,5-7,10-11,13H,2,4H2,1H3/t7-,10+/m0/s1
• InChI Key: VPAQOCIIZZGSDX-OIBJUYFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.60

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
CHEMBL2581	P07339	Cathepsin D	98.60%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	95.48%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	91.90%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.95%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.74%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.34%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.13%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.45%	99.23%
CHEMBL1907	P15144	Aminopeptidase N	81.52%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44195971
• LOTUS: LTS0130393
• wikiData: Q105290616