(D-Ala2)Deltorphin I

Details

• Internal ID: b70c3411-8d34-4c4c-8dc2-fc444bc1ff3d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• InChI: InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26+,27+,30+,31?/m1/s1
• InChI Key: CJAORFIPPWIGPG-OBUNQCGMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₂N₈O₁₀
• Molecular Weight: 768.90 g/mol
• Exact Mass: 768.38063989 g/mol
• Topological Polar Surface Area (TPSA): 301.00 Ų
• XlogP: -1.70

Synonyms

• (D-Ala(2))-deltorphin-I
• G12288

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL236	P41143	Delta opioid receptor	0.01 nM	EC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	97.77%	90.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.70%	97.23%
CHEMBL1255126	O15151	Protein Mdm4	97.38%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.39%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.24%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.01%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.75%	97.21%
CHEMBL2514	O95665	Neurotensin receptor 2	92.38%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.09%	99.17%
CHEMBL3308	P55212	Caspase-6	91.56%	97.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.75%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.51%	90.93%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	90.24%	89.33%
CHEMBL4040	P28482	MAP kinase ERK2	90.21%	83.82%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	89.68%	96.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.29%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.37%	94.45%
CHEMBL2535	P11166	Glucose transporter	85.95%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.64%	93.56%
CHEMBL249	P25103	Neurokinin 1 receptor	84.52%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.24%	99.15%
CHEMBL3776	Q14790	Caspase-8	82.80%	97.06%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	81.76%	98.33%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.48%	92.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.01%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.91%	93.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.57%	98.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.28%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 123878
• LOTUS: LTS0137870
• wikiData: Q105102652