(2S,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(3-nitropropoxy)oxane-3,4,5-triol

Details

• Internal ID: 8cc03cf5-c276-46a6-bee3-97ebf3718f37
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(3-nitropropoxy)oxane-3,4,5-triol
• SMILES (Canonical): C(C[N+](=O)[O-])COC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C(C[N+](=O)[O-])CO[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O
• InChI: InChI=1S/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2/t5-,6-,7-,8+,9+/m0/s1
• InChI Key: JDJSHLXEHWCLEP-OAHBRNHXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₇NO₈
• Molecular Weight: 267.23 g/mol
• Exact Mass: 267.09541650 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: -2.00

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	91.95%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.88%	91.24%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.54%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.01%	99.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.80%	92.88%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.92%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.00%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.13%	96.21%
CHEMBL2581	P07339	Cathepsin D	80.49%	98.95%

Plants that contains it

• Astragalus canadensis
• Astragalus flexuosus

Cross-Links

• PubChem: 163189040
• LOTUS: LTS0166468
• wikiData: Q105125536