[Gly1,D-Asp3]MC-RR

Details

• Internal ID: 0c479d4c-b4c6-4067-8598-9bc6588004fb
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (8S,11R,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,19-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)CNC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)CCCN=C(N)N)C(=O)O)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)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)CNC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CCCN=C(N)N)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
• InChI: InChI=1S/C47H71N13O12/c1-26(22-27(2)36(72-6)23-30-12-8-7-9-13-30)16-17-31-28(3)40(64)58-34(44(68)69)18-19-39(63)60(5)29(4)41(65)54-25-38(62)56-33(15-11-21-53-47(50)51)43(67)59-35(45(70)71)24-37(61)55-32(42(66)57-31)14-10-20-52-46(48)49/h7-9,12-13,16-17,22,27-28,31-36H,4,10-11,14-15,18-21,23-25H2,1-3,5-6H3,(H,54,65)(H,55,61)(H,56,62)(H,57,66)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,26-22+/t27-,28-,31-,32-,33-,34+,35+,36-/m0/s1
• InChI Key: XZTWPWTUTORJDG-XDZREONBSA-N
• Popularity: 0 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): 408.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -2.01
• H-Bond Acceptor: 12
• H-Bond Donor: 12
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6282	62.82%
Caco-2	-	0.8626	86.26%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6597	65.97%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8251	82.51%
OATP1B3 inhibitior	+	0.9274	92.74%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8736	87.36%
P-glycoprotein inhibitior	+	0.7472	74.72%
P-glycoprotein substrate	+	0.8659	86.59%
CYP3A4 substrate	+	0.7332	73.32%
CYP2C9 substrate	+	0.5767	57.67%
CYP2D6 substrate	-	0.8663	86.63%
CYP3A4 inhibition	-	0.9134	91.34%
CYP2C9 inhibition	-	0.7295	72.95%
CYP2C19 inhibition	-	0.7488	74.88%
CYP2D6 inhibition	-	0.8829	88.29%
CYP1A2 inhibition	-	0.7610	76.10%
CYP2C8 inhibition	+	0.7390	73.90%
CYP inhibitory promiscuity	-	0.9537	95.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5913	59.13%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.9000	90.00%
Skin irritation	-	0.7572	75.72%
Skin corrosion	-	0.9211	92.11%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6537	65.37%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5021	50.21%
skin sensitisation	-	0.8332	83.32%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7754	77.54%
Acute Oral Toxicity (c)	I	0.4852	48.52%
Estrogen receptor binding	+	0.7348	73.48%
Androgen receptor binding	+	0.7061	70.61%
Thyroid receptor binding	+	0.6411	64.11%
Glucocorticoid receptor binding	+	0.6158	61.58%
Aromatase binding	+	0.6908	69.08%
PPAR gamma	+	0.7416	74.16%
Honey bee toxicity	-	0.6886	68.86%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.3694	36.94%

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	99.97%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.72%	96.09%
CHEMBL3837	P07711	Cathepsin L	96.81%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.48%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.41%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.37%	86.33%
CHEMBL4072	P07858	Cathepsin B	93.86%	93.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.53%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.05%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.76%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.98%	97.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.34%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.03%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.71%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.59%	93.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.45%	91.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.98%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.89%	90.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.29%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.27%	95.93%
CHEMBL2535	P11166	Glucose transporter	83.05%	98.75%
CHEMBL255	P29275	Adenosine A2b receptor	82.37%	98.59%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.48%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683836
• LOTUS: LTS0067777
• wikiData: Q105345174