Wainunuamide

Details

• Internal ID: 5fd632c2-3d0c-4ab8-8be4-51c5eb934212
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (3S,9S,12S,18S,21S,27S)-18-benzyl-9-(1H-imidazol-5-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptazatetracyclo[25.3.0.03,7.012,16]triacontane-2,8,11,17,20,23,26-heptone
• SMILES (Canonical): CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NCC(=O)N1)CC5=CN=CN5)CC6=CC=CC=C6
• SMILES (Isomeric): CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)NCC(=O)N1)CC5=CN=CN5)CC6=CC=CC=C6
• InChI: InChI=1S/C38H51N9O7/c1-23(2)17-26-33(49)43-27(18-24-9-4-3-5-10-24)36(52)45-14-7-12-30(45)35(51)44-28(19-25-20-39-22-41-25)37(53)47-16-8-13-31(47)38(54)46-15-6-11-29(46)34(50)40-21-32(48)42-26/h3-5,9-10,20,22-23,26-31H,6-8,11-19,21H2,1-2H3,(H,39,41)(H,40,50)(H,42,48)(H,43,49)(H,44,51)/t26-,27-,28-,29-,30-,31-/m0/s1
• InChI Key: FPXIHDRBZNLDSM-HPMAGDRPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₁N₉O₇
• Molecular Weight: 745.90 g/mol
• Exact Mass: 745.39114500 g/mol
• Topological Polar Surface Area (TPSA): 206.00 Ų
• XlogP: 1.40

Synonyms

• DTXSID801333812

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	99.63%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.86%	85.14%
CHEMBL3524	P56524	Histone deacetylase 4	98.69%	92.97%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.45%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.40%	97.64%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.67%	93.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.59%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.29%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.85%	82.38%
CHEMBL4447	Q9Y337	Kallikrein 5	90.80%	87.50%
CHEMBL333	P08253	Matrix metalloproteinase-2	89.68%	96.31%
CHEMBL3202	P48147	Prolyl endopeptidase	89.56%	90.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.11%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.73%	93.00%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	87.41%	91.43%
CHEMBL1902	P62942	FK506-binding protein 1A	86.50%	97.05%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.25%	99.18%
CHEMBL221	P23219	Cyclooxygenase-1	84.94%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.28%	86.33%
CHEMBL4071	P08311	Cathepsin G	83.73%	94.64%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.24%	97.25%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.18%	91.38%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.16%	88.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.98%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.88%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	81.39%	95.93%
CHEMBL2443	P49862	Kallikrein 7	80.65%	94.00%
CHEMBL1978	P11511	Cytochrome P450 19A1	80.27%	91.76%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.21%	97.14%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	80.20%	87.50%
CHEMBL228	P31645	Serotonin transporter	80.13%	95.51%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11967081
• LOTUS: LTS0074805
• wikiData: Q104999450