(Gly1,D-Asp3,Dhb7)MC-RR

Details

• Internal ID: 41e6f4c9-670a-487f-87fb-0d71594daad6
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (8S,11R,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-19-methyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• InChI: InChI=1S/C47H71N13O12/c1-6-30-41(65)54-25-39(63)57-33(15-11-21-53-47(50)51)43(67)60-35(45(70)71)24-38(62)56-32(14-10-20-52-46(48)49)42(66)58-31(28(4)40(64)59-34(44(68)69)18-19-37(61)55-30)17-16-26(2)22-27(3)36(72-5)23-29-12-8-7-9-13-29/h6-9,12-13,16-17,22,27-28,31-36H,10-11,14-15,18-21,23-25H2,1-5H3,(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,59,64)(H,60,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,26-22+,30-6?/t27-,28-,31-,32-,33-,34+,35+,36-/m0/s1
• InChI Key: KRUAITXTWMLKOY-AGFRCYLPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₁N₁₃O₁₂
• Molecular Weight: 1010.10 g/mol
• Exact Mass: 1009.53451475 g/mol
• Topological Polar Surface Area (TPSA): 416.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -1.96
• H-Bond Acceptor: 12
• H-Bond Donor: 13
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6163	61.63%
Caco-2	-	0.8651	86.51%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7856	78.56%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.8140	81.40%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9089	90.89%
P-glycoprotein inhibitior	+	0.7497	74.97%
P-glycoprotein substrate	+	0.8595	85.95%
CYP3A4 substrate	+	0.7274	72.74%
CYP2C9 substrate	-	0.5747	57.47%
CYP2D6 substrate	-	0.8803	88.03%
CYP3A4 inhibition	-	0.9606	96.06%
CYP2C9 inhibition	-	0.8217	82.17%
CYP2C19 inhibition	-	0.8087	80.87%
CYP2D6 inhibition	-	0.9059	90.59%
CYP1A2 inhibition	-	0.8268	82.68%
CYP2C8 inhibition	+	0.7573	75.73%
CYP inhibitory promiscuity	-	0.9577	95.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6201	62.01%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9009	90.09%
Skin irritation	-	0.7620	76.20%
Skin corrosion	-	0.9249	92.49%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7037	70.37%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	-	0.6466	64.66%
skin sensitisation	-	0.8293	82.93%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6917	69.17%
Acute Oral Toxicity (c)	III	0.4972	49.72%
Estrogen receptor binding	+	0.7631	76.31%
Androgen receptor binding	+	0.6924	69.24%
Thyroid receptor binding	+	0.6207	62.07%
Glucocorticoid receptor binding	+	0.6277	62.77%
Aromatase binding	+	0.6837	68.37%
PPAR gamma	+	0.7679	76.79%
Honey bee toxicity	-	0.6644	66.44%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.6506	65.06%

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	99.86%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.59%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.17%	94.45%
CHEMBL3837	P07711	Cathepsin L	95.73%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.68%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.11%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.10%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.30%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.03%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.66%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.75%	91.71%
CHEMBL3524	P56524	Histone deacetylase 4	89.61%	92.97%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.41%	82.69%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.21%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.08%	90.71%
CHEMBL2535	P11166	Glucose transporter	86.94%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	86.64%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.96%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.56%	85.31%
CHEMBL226	P30542	Adenosine A1 receptor	84.27%	95.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.75%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.07%	89.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.93%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.92%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.52%	93.00%
CHEMBL1255126	O15151	Protein Mdm4	80.45%	90.20%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.38%	95.00%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	80.06%	95.72%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683803
• LOTUS: LTS0158508
• wikiData: Q105145232