[D-Asp3,Ser7]MC-HtyR

Details

• Internal ID: 7140fe4c-00dc-43ca-855e-6b683173602e
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-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(NC(=O)CCC(NC1=O)C(=O)O)CO)C)CCC2=CC=C(C=C2)O)C(=O)O)CCCN=C(N)N)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@@H](NC(=O)CC[C@@H](NC1=O)C(=O)O)CO)C)CCC2=CC=C(C=C2)O)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
• InChI: InChI=1S/C51H72N10O14/c1-28(24-29(2)41(75-5)25-33-10-7-6-8-11-33)13-19-35-30(3)44(66)60-38(49(71)72)21-22-42(64)57-40(27-62)48(70)55-31(4)45(67)59-37(20-16-32-14-17-34(63)18-15-32)47(69)61-39(50(73)74)26-43(65)56-36(46(68)58-35)12-9-23-54-51(52)53/h6-8,10-11,13-15,17-19,24,29-31,35-41,62-63H,9,12,16,20-23,25-27H2,1-5H3,(H,55,70)(H,56,65)(H,57,64)(H,58,68)(H,59,67)(H,60,66)(H,61,69)(H,71,72)(H,73,74)(H4,52,53,54)/b19-13+,28-24+/t29-,30-,31+,35-,36-,37-,38+,39+,40-,41-/m0/s1
• InChI Key: OAOGBTSKBZVXOB-FQYRTJBPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₂N₁₀O₁₄
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.52294701 g/mol
• Topological Polar Surface Area (TPSA): 392.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): -0.83
• H-Bond Acceptor: 13
• H-Bond Donor: 13
• Rotatable Bonds: 17

Synonyms

• DTXSID901046975

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7768	77.68%
Caco-2	-	0.8677	86.77%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7319	73.19%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.8000	80.00%
OATP1B3 inhibitior	+	0.9335	93.35%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9123	91.23%
P-glycoprotein inhibitior	+	0.7465	74.65%
P-glycoprotein substrate	+	0.8697	86.97%
CYP3A4 substrate	+	0.7305	73.05%
CYP2C9 substrate	+	0.5834	58.34%
CYP2D6 substrate	-	0.8512	85.12%
CYP3A4 inhibition	-	0.8486	84.86%
CYP2C9 inhibition	-	0.8186	81.86%
CYP2C19 inhibition	-	0.7959	79.59%
CYP2D6 inhibition	-	0.8922	89.22%
CYP1A2 inhibition	-	0.8177	81.77%
CYP2C8 inhibition	+	0.8075	80.75%
CYP inhibitory promiscuity	-	0.9379	93.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6090	60.90%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9002	90.02%
Skin irritation	-	0.7701	77.01%
Skin corrosion	-	0.9269	92.69%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7313	73.13%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.8372	83.72%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7083	70.83%
Acute Oral Toxicity (c)	III	0.5821	58.21%
Estrogen receptor binding	+	0.7737	77.37%
Androgen receptor binding	+	0.7316	73.16%
Thyroid receptor binding	+	0.6133	61.33%
Glucocorticoid receptor binding	+	0.6448	64.48%
Aromatase binding	+	0.6396	63.96%
PPAR gamma	+	0.7851	78.51%
Honey bee toxicity	-	0.6850	68.50%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.6654	66.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.36%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.64%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.03%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	96.92%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.06%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.01%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.00%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.41%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.22%	95.89%
CHEMBL233	P35372	Mu opioid receptor	92.66%	97.93%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.51%	97.64%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.55%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.53%	90.71%
CHEMBL3837	P07711	Cathepsin L	88.96%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.96%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.90%	90.08%
CHEMBL2535	P11166	Glucose transporter	88.38%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	87.52%	90.20%
CHEMBL4072	P07858	Cathepsin B	87.23%	93.67%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	87.05%	95.42%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.85%	82.69%
CHEMBL236	P41143	Delta opioid receptor	86.63%	99.35%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.19%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	81.69%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	81.34%	91.19%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.31%	97.23%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.05%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684731
• LOTUS: LTS0005734
• wikiData: Q105188752