[D-Asp3,Dha7]MC-EE(OMe)

Details

• Internal ID: ded60d34-1ae9-4eff-a8b0-ebd2497c784f
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,15S,18S,19S,22R)-8-(2-carboxyethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-(3-methoxy-3-oxopropyl)-5,19-dimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• InChI: InChI=1S/C46H63N7O16/c1-24(21-25(2)35(68-6)22-29-11-9-8-10-12-29)13-14-30-26(3)40(59)52-33(45(64)65)15-18-36(54)47-27(4)41(60)48-28(5)42(61)51-32(16-19-38(56)57)44(63)53-34(46(66)67)23-37(55)49-31(43(62)50-30)17-20-39(58)69-7/h8-14,21,25-26,28,30-35H,4,15-20,22-23H2,1-3,5-7H3,(H,47,54)(H,48,60)(H,49,55)(H,50,62)(H,51,61)(H,52,59)(H,53,63)(H,56,57)(H,64,65)(H,66,67)/b14-13+,24-21+/t25-,26-,28+,30-,31-,32-,33+,34+,35-/m0/s1
• InChI Key: CKZSVUYCUATPFE-ZEHFFRFMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₃N₇O₁₆
• Molecular Weight: 970.00 g/mol
• Exact Mass: 969.43312895 g/mol
• Topological Polar Surface Area (TPSA): 351.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): -0.25
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 15

Synonyms

• DTXSID201046843

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5779	57.79%
Caco-2	-	0.8641	86.41%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8029	80.29%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8097	80.97%
OATP1B3 inhibitior	+	0.8862	88.62%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7890	78.90%
BSEP inhibitior	+	0.9180	91.80%
P-glycoprotein inhibitior	+	0.7485	74.85%
P-glycoprotein substrate	+	0.8176	81.76%
CYP3A4 substrate	+	0.7249	72.49%
CYP2C9 substrate	-	0.8118	81.18%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	-	0.6978	69.78%
CYP2C9 inhibition	-	0.7815	78.15%
CYP2C19 inhibition	-	0.8310	83.10%
CYP2D6 inhibition	-	0.9164	91.64%
CYP1A2 inhibition	-	0.8360	83.60%
CYP2C8 inhibition	+	0.7466	74.66%
CYP inhibitory promiscuity	-	0.7979	79.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9037	90.37%
Carcinogenicity (trinary)	Non-required	0.6528	65.28%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9021	90.21%
Skin irritation	-	0.7747	77.47%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7040	70.40%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5219	52.19%
skin sensitisation	-	0.8606	86.06%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7842	78.42%
Acute Oral Toxicity (c)	III	0.6020	60.20%
Estrogen receptor binding	+	0.7931	79.31%
Androgen receptor binding	+	0.7387	73.87%
Thyroid receptor binding	+	0.5996	59.96%
Glucocorticoid receptor binding	+	0.6242	62.42%
Aromatase binding	+	0.6033	60.33%
PPAR gamma	+	0.7687	76.87%
Honey bee toxicity	-	0.6621	66.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7953	79.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.74%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.71%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.63%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.93%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.12%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.95%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.84%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	93.25%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.36%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	92.10%	90.20%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.02%	90.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.55%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	89.52%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.52%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	89.33%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.43%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.85%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.14%	91.07%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.19%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.77%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.78%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.04%	96.47%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.03%	93.03%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.87%	88.56%
CHEMBL2327	P21452	Neurokinin 2 receptor	81.76%	98.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.61%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.75%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.61%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683842
• LOTUS: LTS0183517
• wikiData: Q105102781