(1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1lambda4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol

Details

• Internal ID: bfae9e99-80e8-417d-9ae6-6ad2d5e1b116
• Taxonomy: Organosulfur compounds > Sulfoxides
• IUPAC Name: (1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1lambda4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol
• SMILES (Canonical): C1C(CC(C(C(C(CS(=O)CC(C(C1O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H](C[C@@H]([C@H]([C@@H]([C@H](C[S@@](=O)C[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O
• InChI: InChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12(20)11(19)7(15)2-5/h5-20H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12+,22-/m0/s1
• InChI Key: ZCFDZGVJJBUOOF-RRFVJRTISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₄O₉S
• Molecular Weight: 344.38 g/mol
• Exact Mass: 344.11410351 g/mol
• Topological Polar Surface Area (TPSA): 198.00 Ų
• XlogP: -5.20

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
CHEMBL3137262	O60341	LSD1/CoREST complex	84.37%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.35%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	83.21%	95.93%

Plants that contains it

• Salacia reticulata

Cross-Links

• PubChem: 162891377
• LOTUS: LTS0125577
• wikiData: Q105371066