H-Gly-DL-Tyr-DL-Ser-DL-Asp-DL-Pro-DL-Tyr-DL-Asp-OH

Details

• Internal ID: c079f9d4-dfe5-4860-b4e7-9d9cffbc7bc1
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[[2-[[1-[2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
• InChI: InChI=1S/C36H45N7O15/c37-16-28(47)38-22(12-18-3-7-20(45)8-4-18)31(52)42-26(17-44)33(54)40-24(14-29(48)49)35(56)43-11-1-2-27(43)34(55)39-23(13-19-5-9-21(46)10-6-19)32(53)41-25(36(57)58)15-30(50)51/h3-10,22-27,44-46H,1-2,11-17,37H2,(H,38,47)(H,39,55)(H,40,54)(H,41,53)(H,42,52)(H,48,49)(H,50,51)(H,57,58)
• InChI Key: DUKAMBGGHGCHRO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₅N₇O₁₅
• Molecular Weight: 815.80 g/mol
• Exact Mass: 815.29736375 g/mol
• Topological Polar Surface Area (TPSA): 364.00 Ų
• XlogP: -4.90
• Atomic LogP (AlogP): -3.72
• H-Bond Acceptor: 13
• H-Bond Donor: 12
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6919	69.19%
Caco-2	-	0.8842	88.42%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5547	55.47%
OATP2B1 inhibitior	+	0.5596	55.96%
OATP1B1 inhibitior	+	0.8950	89.50%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8585	85.85%
P-glycoprotein inhibitior	+	0.7434	74.34%
P-glycoprotein substrate	+	0.6205	62.05%
CYP3A4 substrate	+	0.6452	64.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7926	79.26%
CYP3A4 inhibition	-	0.9083	90.83%
CYP2C9 inhibition	-	0.9440	94.40%
CYP2C19 inhibition	-	0.8806	88.06%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	-	0.9457	94.57%
CYP2C8 inhibition	+	0.4756	47.56%
CYP inhibitory promiscuity	-	0.9346	93.46%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6530	65.30%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9075	90.75%
Skin irritation	-	0.7808	78.08%
Skin corrosion	-	0.9416	94.16%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4181	41.81%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.5509	55.09%
skin sensitisation	-	0.9074	90.74%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8556	85.56%
Acute Oral Toxicity (c)	III	0.5892	58.92%
Estrogen receptor binding	+	0.7889	78.89%
Androgen receptor binding	+	0.6807	68.07%
Thyroid receptor binding	+	0.5380	53.80%
Glucocorticoid receptor binding	-	0.5455	54.55%
Aromatase binding	+	0.5349	53.49%
PPAR gamma	+	0.7044	70.44%
Honey bee toxicity	-	0.8381	83.81%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.6394	63.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.31%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.55%	93.10%
CHEMBL1255126	O15151	Protein Mdm4	97.86%	90.20%
CHEMBL2514	O95665	Neurotensin receptor 2	97.39%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.44%	98.33%
CHEMBL4123	P30989	Neurotensin receptor 1	96.30%	96.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.17%	97.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.86%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.28%	96.09%
CHEMBL3837	P07711	Cathepsin L	94.37%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.30%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.30%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	93.74%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.83%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.73%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	90.31%	82.86%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.16%	82.69%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	89.64%	98.24%
CHEMBL2319	P06870	Kallikrein 1	89.35%	90.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.13%	93.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.99%	96.95%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	88.91%	96.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.14%	90.71%
CHEMBL1873	P00750	Tissue-type plasminogen activator	87.61%	93.33%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	87.59%	96.67%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	86.90%	83.14%
CHEMBL4801	P29466	Caspase-1	86.64%	96.85%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.64%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.20%	97.21%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.00%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.00%	95.89%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	85.89%	89.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.35%	95.56%
CHEMBL237	P41145	Kappa opioid receptor	85.16%	98.10%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.01%	97.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.24%	99.15%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	83.80%	97.43%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.23%	88.42%
CHEMBL230	P35354	Cyclooxygenase-2	82.18%	89.63%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.27%	97.14%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	81.08%	92.80%
CHEMBL249	P25103	Neurokinin 1 receptor	80.78%	99.17%
CHEMBL236	P41143	Delta opioid receptor	80.53%	99.35%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	80.48%	96.67%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 162887858
• LOTUS: LTS0225779
• wikiData: Q104989276