cyclo[Asp-Leu-aThr-Val-Tyr-Phe-Gly]

Details

• Internal ID: 98dcdadf-6880-4426-9bd4-b1251123e023
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-8-[(1S)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
• InChI: InChI=1S/C39H53N7O11/c1-20(2)15-26-37(55)46-33(22(5)47)39(57)45-32(21(3)4)38(56)44-28(17-24-11-13-25(48)14-12-24)35(53)43-27(16-23-9-7-6-8-10-23)34(52)40-19-30(49)41-29(18-31(50)51)36(54)42-26/h6-14,20-22,26-29,32-33,47-48H,15-19H2,1-5H3,(H,40,52)(H,41,49)(H,42,54)(H,43,53)(H,44,56)(H,45,57)(H,46,55)(H,50,51)/t22-,26-,27-,28-,29-,32-,33-/m0/s1
• InChI Key: MWNOTYPKDQELBA-OETIUVKGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₃N₇O₁₁
• Molecular Weight: 795.90 g/mol
• Exact Mass: 795.38030553 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): -1.23
• H-Bond Acceptor: 10
• H-Bond Donor: 10
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7691	76.91%
Caco-2	-	0.8779	87.79%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7198	71.98%
OATP2B1 inhibitior	+	0.5636	56.36%
OATP1B1 inhibitior	+	0.8657	86.57%
OATP1B3 inhibitior	+	0.9179	91.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8899	88.99%
BSEP inhibitior	+	0.8672	86.72%
P-glycoprotein inhibitior	+	0.7346	73.46%
P-glycoprotein substrate	+	0.8708	87.08%
CYP3A4 substrate	+	0.6292	62.92%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8256	82.56%
CYP3A4 inhibition	-	0.8975	89.75%
CYP2C9 inhibition	-	0.9259	92.59%
CYP2C19 inhibition	-	0.8890	88.90%
CYP2D6 inhibition	-	0.9108	91.08%
CYP1A2 inhibition	-	0.9237	92.37%
CYP2C8 inhibition	+	0.5812	58.12%
CYP inhibitory promiscuity	-	0.9523	95.23%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6516	65.16%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.9193	91.93%
Skin irritation	-	0.8096	80.96%
Skin corrosion	-	0.9505	95.05%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3921	39.21%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5787	57.87%
skin sensitisation	-	0.8954	89.54%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7746	77.46%
Acute Oral Toxicity (c)	III	0.6449	64.49%
Estrogen receptor binding	+	0.7741	77.41%
Androgen receptor binding	+	0.7252	72.52%
Thyroid receptor binding	+	0.5507	55.07%
Glucocorticoid receptor binding	+	0.6442	64.42%
Aromatase binding	+	0.5745	57.45%
PPAR gamma	+	0.7537	75.37%
Honey bee toxicity	-	0.8433	84.33%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7860	78.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.25%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.49%	85.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	96.41%	90.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.34%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.40%	95.56%
CHEMBL4071	P08311	Cathepsin G	92.16%	94.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.06%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	91.44%	83.82%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.12%	90.08%
CHEMBL268	P43235	Cathepsin K	90.46%	96.85%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.90%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.53%	95.89%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.40%	89.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.01%	95.50%
CHEMBL2535	P11166	Glucose transporter	85.66%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.52%	97.14%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	84.19%	99.09%
CHEMBL4447	Q9Y337	Kallikrein 5	83.85%	87.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.09%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	82.57%	95.93%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.42%	92.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.47%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.65%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	80.03%	94.73%

Plants that contains it

• Citrus medica

Cross-Links

• PubChem: 163194004
• LOTUS: LTS0097351
• wikiData: Q105173675