[D-AspA(3),Mser7]MC-LY

Details

• Internal ID: 345060a7-dfa3-4451-83c7-b54bf34c46db
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S,5R,8S,11R,15S,18S,19S,22R)-2-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• InChI: InChI=1S/C51H71N7O14/c1-28(2)22-38-47(65)57-40(51(70)71)26-43(61)53-39(24-34-15-17-35(60)18-16-34)48(66)54-36(19-14-29(3)23-30(4)42(72-8)25-33-12-10-9-11-13-33)31(5)45(63)55-37(50(68)69)20-21-44(62)58(7)41(27-59)49(67)52-32(6)46(64)56-38/h9-19,23,28,30-32,36-42,59-60H,20-22,24-27H2,1-8H3,(H,52,67)(H,53,61)(H,54,66)(H,55,63)(H,56,64)(H,57,65)(H,68,69)(H,70,71)/b19-14+,29-23+/t30-,31-,32+,36-,37+,38-,39-,40+,41-,42-/m0/s1
• InChI Key: CWFJBZPUEILZER-NYHXZKTISA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₁N₇O₁₄
• Molecular Weight: 1006.10 g/mol
• Exact Mass: 1005.50589996 g/mol
• Topological Polar Surface Area (TPSA): 319.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 12
• H-Bond Donor: 10
• Rotatable Bonds: 14

Synonyms

• DTXSID601046938

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7818	78.18%
Caco-2	-	0.8680	86.80%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7069	70.69%
OATP2B1 inhibitior	-	0.7171	71.71%
OATP1B1 inhibitior	+	0.8126	81.26%
OATP1B3 inhibitior	+	0.8999	89.99%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8649	86.49%
BSEP inhibitior	+	0.9103	91.03%
P-glycoprotein inhibitior	+	0.7459	74.59%
P-glycoprotein substrate	+	0.8721	87.21%
CYP3A4 substrate	+	0.7365	73.65%
CYP2C9 substrate	-	0.6215	62.15%
CYP2D6 substrate	-	0.8628	86.28%
CYP3A4 inhibition	+	0.5669	56.69%
CYP2C9 inhibition	-	0.7785	77.85%
CYP2C19 inhibition	-	0.7617	76.17%
CYP2D6 inhibition	-	0.8978	89.78%
CYP1A2 inhibition	-	0.8438	84.38%
CYP2C8 inhibition	+	0.7664	76.64%
CYP inhibitory promiscuity	-	0.8719	87.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6174	61.74%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9030	90.30%
Skin irritation	-	0.7805	78.05%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6886	68.86%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	-	0.8761	87.61%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7951	79.51%
Acute Oral Toxicity (c)	III	0.6405	64.05%
Estrogen receptor binding	+	0.8104	81.04%
Androgen receptor binding	+	0.7506	75.06%
Thyroid receptor binding	+	0.6146	61.46%
Glucocorticoid receptor binding	+	0.6732	67.32%
Aromatase binding	+	0.5308	53.08%
PPAR gamma	+	0.7795	77.95%
Honey bee toxicity	-	0.6883	68.83%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9491	94.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.96%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.36%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.46%	90.08%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	97.41%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.56%	95.56%
CHEMBL4072	P07858	Cathepsin B	96.47%	93.67%
CHEMBL1937	Q92769	Histone deacetylase 2	96.10%	94.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	95.47%	90.93%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	95.45%	89.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.40%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.11%	86.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.84%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.40%	99.17%
CHEMBL3837	P07711	Cathepsin L	90.92%	96.61%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	90.76%	97.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.46%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.32%	93.99%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	89.30%	89.44%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.23%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.44%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.09%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.73%	97.14%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.89%	88.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.52%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.10%	90.71%
CHEMBL2535	P11166	Glucose transporter	81.54%	98.75%
CHEMBL3524	P56524	Histone deacetylase 4	80.85%	92.97%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.72%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.41%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 155802022
• LOTUS: LTS0255422
• wikiData: Q104246614