Discarine C

Details

• Internal ID: 59ba1f7e-5e00-445f-a283-f83ced7e92d0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-(dimethylamino)-4-methyl-N-[(3S,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide
• InChI: InChI=1S/C31H42N4O4/c1-20(2)18-25-29(36)32-17-16-22-12-14-24(15-13-22)39-28(23-10-8-7-9-11-23)27(31(38)33-25)34-30(37)26(35(5)6)19-21(3)4/h7-17,20-21,25-28H,18-19H2,1-6H3,(H,32,36)(H,33,38)(H,34,37)/b17-16-/t25-,26-,27-,28-/m0/s1
• InChI Key: ZKTFRIXUYOZICW-SPZUWTHGSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂N₄O₄
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32060583 g/mol
• Topological Polar Surface Area (TPSA): 99.80 Ų
• XlogP: 5.10

Synonyms

• 88607-21-0
• Pentanamide, 2-(dimethylamino)-4-methyl-N-(7-(2-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-10,12,14,15-tetraen-4-yl)-
• CHEMBL2407352

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
CHEMBL2581	P07339	Cathepsin D	99.36%	98.95%
CHEMBL3837	P07711	Cathepsin L	98.35%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	97.31%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.89%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.18%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.44%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.36%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.83%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.39%	90.93%
CHEMBL3401	O75469	Pregnane X receptor	86.20%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.36%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.30%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.66%	96.47%
CHEMBL5028	O14672	ADAM10	83.45%	97.50%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.97%	85.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.92%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.20%	85.14%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.14%	89.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.06%	95.50%

Plants that contains it

• Discaria americana

Cross-Links

• PubChem: 73352129
• LOTUS: LTS0070365
• wikiData: Q105378728