Cystomanamide D

Details

• Internal ID: 6e7882c4-b8fb-41da-972f-fafd03d175de
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2R)-2-[[(2S,3R)-4-amino-2-[[(2R)-4-amino-2-[[(3R)-9-methyl-3-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]decanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• SMILES (Canonical): CC(C)CCCCCC(CC(=O)NC(CC(=O)N)C(=O)NC(C(C(=O)N)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NCC2(C(C(C(CO2)O)O)O)O
• SMILES (Isomeric): CC(C)CCCCC[C@H](CC(=O)N[C@H](CC(=O)N)C(=O)N[C@@H]([C@H](C(=O)N)O)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)O)NC[C@@]2([C@H]([C@@H]([C@@H](CO2)O)O)O)O
• InChI: InChI=1S/C34H54N6O13/c1-18(2)9-5-3-8-12-20(37-17-34(52)29(46)27(44)23(41)16-53-34)14-25(43)38-21(15-24(35)42)31(48)40-26(28(45)30(36)47)32(49)39-22(33(50)51)13-19-10-6-4-7-11-19/h4,6-7,10-11,18,20-23,26-29,37,41,44-46,52H,3,5,8-9,12-17H2,1-2H3,(H2,35,42)(H2,36,47)(H,38,43)(H,39,49)(H,40,48)(H,50,51)/t20-,21-,22-,23-,26+,27-,28-,29+,34-/m1/s1
• InChI Key: LEKPXUJAHHIWPQ-JUSKRKDISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₄N₆O₁₃
• Molecular Weight: 754.80 g/mol
• Exact Mass: 754.37488580 g/mol
• Topological Polar Surface Area (TPSA): 333.00 Ų
• XlogP: -4.40

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
CHEMBL2581	P07339	Cathepsin D	99.86%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.58%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	98.58%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.88%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	96.19%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.33%	94.45%
CHEMBL2514	O95665	Neurotensin receptor 2	94.01%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.00%	97.21%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.63%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.62%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.02%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.86%	93.56%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.40%	85.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.35%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.16%	90.71%
CHEMBL3837	P07711	Cathepsin L	90.48%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.32%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.67%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.28%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.93%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.39%	96.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.62%	91.81%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	84.15%	100.00%
CHEMBL5028	O14672	ADAM10	84.12%	97.50%
CHEMBL3891	P07384	Calpain 1	84.00%	93.04%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.53%	100.00%
CHEMBL2535	P11166	Glucose transporter	83.15%	98.75%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.73%	88.42%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.47%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.11%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.07%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.08%	97.64%
CHEMBL340	P08684	Cytochrome P450 3A4	81.03%	91.19%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.53%	98.05%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.46%	85.11%
CHEMBL3401	O75469	Pregnane X receptor	80.39%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102129782
• LOTUS: LTS0038600
• wikiData: Q77376244