1-[2-(2,3,4,5,6-Pentahydroxycyclohexyl)oxyindol-1-yl]ethanone

Details

• Internal ID: 08099a50-fa88-4654-baaf-ef401302bf0c
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 1-[2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyindol-1-yl]ethanone
• SMILES (Canonical): CC(=O)N1C2=CC=CC=C2C=C1OC3C(C(C(C(C3O)O)O)O)O
• SMILES (Isomeric): CC(=O)N1C2=CC=CC=C2C=C1OC3C(C(C(C(C3O)O)O)O)O
• InChI: InChI=1S/C16H19NO7/c1-7(18)17-9-5-3-2-4-8(9)6-10(17)24-16-14(22)12(20)11(19)13(21)15(16)23/h2-6,11-16,19-23H,1H3
• InChI Key: LEWQPDWOFQXSIC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₉NO₇
• Molecular Weight: 337.32 g/mol
• Exact Mass: 337.11615195 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: -1.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.08%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.60%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.37%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.21%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.34%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.16%	89.00%

Plants that contains it

• Zea mays

Cross-Links

• PubChem: 162931695
• LOTUS: LTS0209659
• wikiData: Q105150842