Fradiamine B

Details

• Internal ID: fdcd398e-100b-4cbd-857f-7d2891273b27
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
• IUPAC Name: 3-[5-[acetyl(hydroxy)amino]pentylcarbamoyl]-5-[3-[acetyl(hydroxy)amino]propylamino]-3-hydroxy-5-oxopentanoic acid
• SMILES (Canonical): CC(=O)N(CCCCCNC(=O)C(CC(=O)NCCCN(C(=O)C)O)(CC(=O)O)O)O
• SMILES (Isomeric): CC(=O)N(CCCCCNC(=O)C(CC(=O)NCCCN(C(=O)C)O)(CC(=O)O)O)O
• InChI: InChI=1S/C18H32N4O9/c1-13(23)21(30)9-5-3-4-7-20-17(28)18(29,12-16(26)27)11-15(25)19-8-6-10-22(31)14(2)24/h29-31H,3-12H2,1-2H3,(H,19,25)(H,20,28)(H,26,27)
• InChI Key: LMCOVLVJSBQVNA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂N₄O₉
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.21692861 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: -3.10

Synonyms

• Compound NP-017748
• SCHEMBL16471966
• AKOS040738486

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
CHEMBL4040	P28482	MAP kinase ERK2	98.33%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.11%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.00%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.22%	91.11%
CHEMBL256	P0DMS8	Adenosine A3 receptor	86.10%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	85.78%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.76%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 60151746
• LOTUS: LTS0079600
• wikiData: Q104171087