Kirilowin A

Details

• Internal ID: c071d1ba-2512-4572-94a7-7fa969e4dfa4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-hydroxy-3,4-bis(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-])OC(=O)CC[N+](=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-])OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-]
• InChI: InChI=1S/C18H23N3O16/c1-2-11(22)35-17-16(37-14(25)5-8-21(31)32)15(36-13(24)4-7-20(29)30)10(34-18(17)26)9-33-12(23)3-6-19(27)28/h2,10,15-18,26H,1,3-9H2/t10-,15-,16+,17-,18+/m1/s1
• InChI Key: IUZMPVCSOLDVAB-XJWTZCLFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₃N₃O₁₆
• Molecular Weight: 537.40 g/mol
• Exact Mass: 537.10783165 g/mol
• Topological Polar Surface Area (TPSA): 272.00 Ų
• XlogP: -1.10

Synonyms

• [(2R,3R,4S,5R,6S)-6-hydroxy-3,4-bis(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	92.57%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.60%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.17%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.57%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.48%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.37%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.74%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.58%	96.95%
CHEMBL5255	O00206	Toll-like receptor 4	82.84%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.36%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.28%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.87%	94.80%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	80.36%	82.05%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.16%	91.07%

Plants that contains it

• Indigofera kirilowii

Cross-Links

• PubChem: 11504779
• LOTUS: LTS0148839
• wikiData: Q105120938