Kirilowin B

Details

• Internal ID: e2047b1f-bb13-46b9-8fd5-6d46712bc06f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,6-dihydroxy-4-(3-nitropropanoyloxy)-5-prop-2-enoyloxyoxan-2-yl]methyl 3-nitropropanoate
• SMILES (Canonical): C=CC(=O)OC1C(C(C(OC1O)COC(=O)CC[N+](=O)[O-])O)OC(=O)CC[N+](=O)[O-]
• SMILES (Isomeric): C=CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COC(=O)CC[N+](=O)[O-])O)OC(=O)CC[N+](=O)[O-]
• InChI: InChI=1S/C15H20N2O13/c1-2-9(18)29-14-13(30-11(20)4-6-17(25)26)12(21)8(28-15(14)22)7-27-10(19)3-5-16(23)24/h2,8,12-15,21-22H,1,3-7H2/t8-,12-,13+,14-,15+/m1/s1
• InChI Key: IWNWSZVDQOEIBT-WMNSZERYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O₁₃
• Molecular Weight: 436.32 g/mol
• Exact Mass: 436.09653870 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: -1.40

Synonyms

• [(2R,3R,4S,5R,6S)-3,6-dihydroxy-4-(3-nitropropanoyloxy)-5-prop-2-enoyloxyoxan-2-yl]methyl 3-nitropropanoate

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	93.33%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.42%	91.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.28%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.41%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.17%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.98%	94.45%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.94%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.81%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	83.19%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	83.03%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.73%	86.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.96%	97.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.53%	97.21%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.41%	82.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.34%	91.07%

Plants that contains it

• Indigofera kirilowii

Cross-Links

• PubChem: 11495793
• LOTUS: LTS0232980
• wikiData: Q105121753