Bicornutin A2

Details

• Internal ID: c41355d2-be38-4662-9b88-35b51b4fa4cd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide
• SMILES (Canonical): CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NCCC1=CC=CC=C1)NC(=O)C(CCCN=C(N)N)N
• SMILES (Isomeric): CC(C)C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCCC1=CC=CC=C1)NC(=O)[C@H](CCCN=C(N)N)N
• InChI: InChI=1S/C38H70N18O5/c1-23(2)22-29(56-30(57)25(39)12-6-17-49-35(40)41)34(61)55-28(15-9-20-52-38(46)47)33(60)54-27(14-8-19-51-37(44)45)32(59)53-26(13-7-18-50-36(42)43)31(58)48-21-16-24-10-4-3-5-11-24/h3-5,10-11,23,25-29H,6-9,12-22,39H2,1-2H3,(H,48,58)(H,53,59)(H,54,60)(H,55,61)(H,56,57)(H4,40,41,49)(H4,42,43,50)(H4,44,45,51)(H4,46,47,52)/t25-,26+,27-,28-,29+/m0/s1
• InChI Key: IQPCVCCHGSBSRI-UCWKTGAJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₇₀N₁₈O₅
• Molecular Weight: 859.10 g/mol
• Exact Mass: 858.57765741 g/mol
• Topological Polar Surface Area (TPSA): 429.00 Ų
• XlogP: -3.50

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	99.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.62%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.52%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	96.22%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.46%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.91%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.67%	99.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.49%	98.33%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	91.58%	96.67%
CHEMBL2514	O95665	Neurotensin receptor 2	91.34%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.19%	92.29%
CHEMBL3837	P07711	Cathepsin L	91.04%	96.61%
CHEMBL1255126	O15151	Protein Mdm4	90.63%	90.20%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.31%	97.21%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	88.80%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	88.26%	95.00%
CHEMBL5028	O14672	ADAM10	88.04%	97.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.63%	97.23%
CHEMBL3891	P07384	Calpain 1	87.08%	93.04%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.86%	96.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.84%	100.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	86.46%	96.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.44%	95.56%
CHEMBL2535	P11166	Glucose transporter	85.62%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.47%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.16%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.61%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.01%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.90%	95.89%
CHEMBL236	P41143	Delta opioid receptor	82.89%	99.35%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.48%	96.03%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.36%	89.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.19%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.00%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720635
• LOTUS: LTS0132436
• wikiData: Q105118127