Aspergillipeptide A

Details

• Internal ID: 1b1c779a-ce36-437e-8677-76e6a5afb2c6
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (E)-3-(4-hydroxyphenyl)-N-[(2R,3S,6S,9R,13S)-2,9,13-trimethyl-6-(2-methylpropyl)-4,7,10,14-tetraoxo-1-oxa-5,8,11-triazacyclotetradec-3-yl]prop-2-enamide
• SMILES (Canonical): CC1CNC(=O)C(NC(=O)C(NC(=O)C(C(OC1=O)C)NC(=O)C=CC2=CC=C(C=C2)O)CC(C)C)C
• SMILES (Isomeric): C[C@H]1CNC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](OC1=O)C)NC(=O)/C=C/C2=CC=C(C=C2)O)CC(C)C)C
• InChI: InChI=1S/C26H36N4O7/c1-14(2)12-20-24(34)28-16(4)23(33)27-13-15(3)26(36)37-17(5)22(25(35)29-20)30-21(32)11-8-18-6-9-19(31)10-7-18/h6-11,14-17,20,22,31H,12-13H2,1-5H3,(H,27,33)(H,28,34)(H,29,35)(H,30,32)/b11-8+/t15-,16+,17+,20-,22-/m0/s1
• InChI Key: GXKRFCOMAWYRAO-CSGOZAJOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆N₄O₇
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25839950 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 2.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.63%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.07%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.95%	93.10%
CHEMBL1937	Q92769	Histone deacetylase 2	93.47%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.19%	97.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.69%	90.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.95%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.71%	95.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.31%	89.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.23%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.02%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.00%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.55%	93.99%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.98%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.98%	94.73%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.18%	83.10%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.24%	99.23%
CHEMBL321	P14780	Matrix metalloproteinase 9	80.51%	92.12%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.38%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71573936
• LOTUS: LTS0120888
• wikiData: Q77489544