[D-Asp(3),Dha7]MC-RY

Details

• Internal ID: d9f8c921-bbb8-4c28-90e6-ad5b9346dcdc
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-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
• SMILES (Canonical): CC1C(NC(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(=C)NC(=O)CCC(NC1=O)C(=O)O)C)CCCN=C(N)N)C(=O)O)CC2=CC=C(C=C2)O)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C
• SMILES (Isomeric): C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)NC(=O)CC[C@@H](NC1=O)C(=O)O)C)CCCN=C(N)N)C(=O)O)CC2=CC=C(C=C2)O)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
• InChI: InChI=1S/C50H68N10O13/c1-27(23-28(2)40(73-6)25-32-11-8-7-9-12-32)14-19-35-29(3)43(64)59-37(48(69)70)20-21-41(62)54-30(4)44(65)55-31(5)45(66)58-36(13-10-22-53-50(51)52)46(67)60-39(49(71)72)26-42(63)56-38(47(68)57-35)24-33-15-17-34(61)18-16-33/h7-9,11-12,14-19,23,28-29,31,35-40,61H,4,10,13,20-22,24-26H2,1-3,5-6H3,(H,54,62)(H,55,65)(H,56,63)(H,57,68)(H,58,66)(H,59,64)(H,60,67)(H,69,70)(H,71,72)(H4,51,52,53)/b19-14+,27-23+/t28-,29-,31+,35-,36-,37+,38-,39+,40-/m0/s1
• InChI Key: IHHURHYXJGJEHX-FAJQDCQVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₆₈N₁₀O₁₃
• Molecular Weight: 1017.10 g/mol
• Exact Mass: 1016.49673226 g/mol
• Topological Polar Surface Area (TPSA): 372.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): -0.07
• H-Bond Acceptor: 12
• H-Bond Donor: 12
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6566	65.66%
Caco-2	-	0.8674	86.74%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7918	79.18%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8077	80.77%
OATP1B3 inhibitior	+	0.9281	92.81%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9054	90.54%
P-glycoprotein inhibitior	+	0.7465	74.65%
P-glycoprotein substrate	+	0.8614	86.14%
CYP3A4 substrate	+	0.7394	73.94%
CYP2C9 substrate	+	0.5897	58.97%
CYP2D6 substrate	-	0.8579	85.79%
CYP3A4 inhibition	-	0.7699	76.99%
CYP2C9 inhibition	-	0.7701	77.01%
CYP2C19 inhibition	-	0.7377	73.77%
CYP2D6 inhibition	-	0.8844	88.44%
CYP1A2 inhibition	-	0.8055	80.55%
CYP2C8 inhibition	+	0.8228	82.28%
CYP inhibitory promiscuity	-	0.8678	86.78%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6103	61.03%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.9006	90.06%
Skin irritation	-	0.7697	76.97%
Skin corrosion	-	0.9245	92.45%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7016	70.16%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5736	57.36%
skin sensitisation	-	0.8359	83.59%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6117	61.17%
Acute Oral Toxicity (c)	III	0.4922	49.22%
Estrogen receptor binding	+	0.7600	76.00%
Androgen receptor binding	+	0.7412	74.12%
Thyroid receptor binding	+	0.6194	61.94%
Glucocorticoid receptor binding	+	0.6157	61.57%
Aromatase binding	+	0.6539	65.39%
PPAR gamma	+	0.7763	77.63%
Honey bee toxicity	-	0.6532	65.32%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9081	90.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.76%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.47%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.98%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.42%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	96.89%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.08%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.92%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.02%	95.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.47%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.72%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.69%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.62%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.19%	97.09%
CHEMBL1255126	O15151	Protein Mdm4	91.95%	90.20%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.33%	90.08%
CHEMBL233	P35372	Mu opioid receptor	89.69%	97.93%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.02%	85.31%
CHEMBL1937	Q92769	Histone deacetylase 2	88.51%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.30%	90.71%
CHEMBL2535	P11166	Glucose transporter	87.98%	98.75%
CHEMBL3837	P07711	Cathepsin L	87.72%	96.61%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.33%	92.88%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.98%	82.69%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.54%	89.67%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.68%	97.33%
CHEMBL1902	P62942	FK506-binding protein 1A	84.54%	97.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.46%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.67%	93.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.62%	90.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.13%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	82.96%	91.19%
CHEMBL301	P24941	Cyclin-dependent kinase 2	82.91%	91.23%
CHEMBL4644	P41968	Melanocortin receptor 3	82.88%	99.52%
CHEMBL2327	P21452	Neurokinin 2 receptor	82.13%	98.89%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.88%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 155802107
• LOTUS: LTS0202011
• wikiData: Q104246630