Spiroidesin

Details

• Internal ID: 71c58b1a-db51-43ba-9eaf-6738ae388cdc
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2R)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-phenylpropanoic acid
• SMILES (Canonical): CCCCCC(=O)NC(CCC1=CC=C(C=C1)O)C(=O)NC(CCC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O
• SMILES (Isomeric): CCCCCC(=O)N[C@H](CCC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC2=CC=C(C=C2)O)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)O
• InChI: InChI=1S/C35H43N3O7/c1-2-3-5-10-32(41)36-29(21-15-24-11-17-27(39)18-12-24)33(42)37-30(22-16-25-13-19-28(40)20-14-25)34(43)38-31(35(44)45)23-26-8-6-4-7-9-26/h4,6-9,11-14,17-20,29-31,39-40H,2-3,5,10,15-16,21-23H2,1H3,(H,36,41)(H,37,42)(H,38,43)(H,44,45)/t29-,30+,31-/m1/s1
• InChI Key: XFLVJFHNXBWJDL-MJSOWUPRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₃N₃O₇
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.31010072 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: 5.70

Synonyms

• CHEMBL453142
• SCHEMBL16431192
• DTXSID001306552
• 2-[2-[2-Hexanoylamino-4-(4-hydroxy-phenyl)-butyrylamino]-4-(4-hydroxy-phenyl)-butyrylamino]-3-phenyl-propionic acid
• D-phenylalanine, N-[(2S)-4-(4-hydroxyphenyl)-2-[[(2R)-4-(4-hydroxyphenyl)-1-oxo-2-[(1-oxohexyl)amino]butyl]amino]-1-oxobutyl]-
• InChI=1/C35H43N3O7/c1-2-3-5-10-32(41)36-29(21-15-24-11-17-27(39)18-12-24)33(42)37-30(22-16-25-13-19-28(40)20-14-25)34(43)38-31(35(44)45)23-26-8-6-4-7-9-26/h4,6-9,11-14,17-20,29-31,39-40H,2-3,5,10,15-16,21-23H2,1H3,(H,36,41)(H,37,42)(H,38,43)(H,44,45)/t2
• rel-N-[(2R)-2-{[(2S)-2-(hexanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino}-4-(4-hydroxyphenyl)butanoyl]-L-phenylalanine

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	99.84%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	99.27%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.07%	92.08%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	95.58%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	95.28%	90.20%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.18%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.96%	91.11%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	91.82%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	91.51%	89.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	91.38%	91.81%
CHEMBL236	P41143	Delta opioid receptor	91.15%	99.35%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.31%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.81%	95.50%
CHEMBL230	P35354	Cyclooxygenase-2	89.46%	89.63%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.27%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.25%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.63%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.40%	97.21%
CHEMBL2535	P11166	Glucose transporter	88.15%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	87.89%	94.73%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.44%	97.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.14%	91.71%
CHEMBL3891	P07384	Calpain 1	87.04%	93.04%
CHEMBL2514	O95665	Neurotensin receptor 2	85.03%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.66%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.27%	96.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.85%	92.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.64%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	83.62%	90.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.59%	95.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.72%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.59%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 637849
• LOTUS: LTS0053963
• wikiData: Q75059835