[ADMAdda5]MC-FR

Details

• Internal ID: f4d3dc1f-7f58-40b7-8df7-47b4d22a9979
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8-benzyl-15-[3-(diaminomethylideneamino)propyl]-1,5,12,19-tetramethyl-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)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC2=CC=CC=C2)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC3=CC=CC=C3)OC(=O)C)C
• SMILES (Isomeric): C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=CC=CC=C2)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC(=O)C)/C
• InChI: InChI=1S/C53H72N10O13/c1-29(26-30(2)42(76-35(7)64)28-37-18-13-10-14-19-37)21-22-38-31(3)45(66)60-40(51(72)73)23-24-43(65)63(8)34(6)48(69)57-33(5)47(68)61-41(27-36-16-11-9-12-17-36)50(71)62-44(52(74)75)32(4)46(67)59-39(49(70)58-38)20-15-25-56-53(54)55/h9-14,16-19,21-22,26,30-33,38-42,44H,6,15,20,23-25,27-28H2,1-5,7-8H3,(H,57,69)(H,58,70)(H,59,67)(H,60,66)(H,61,68)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b22-21+,29-26+/t30-,31-,32-,33+,38-,39-,40+,41-,42-,44+/m0/s1
• InChI Key: OXDQKFXDBASUQU-BTFGLNETSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₇₂N₁₀O₁₃
• Molecular Weight: 1057.20 g/mol
• Exact Mass: 1056.52803239 g/mol
• Topological Polar Surface Area (TPSA): 360.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 0.73
• H-Bond Acceptor: 12
• H-Bond Donor: 10
• Rotatable Bonds: 15

Synonyms

• DTXSID901047385

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7216	72.16%
Caco-2	-	0.8657	86.57%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6322	63.22%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.8261	82.61%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9134	91.34%
P-glycoprotein inhibitior	+	0.7465	74.65%
P-glycoprotein substrate	+	0.8573	85.73%
CYP3A4 substrate	+	0.7400	74.00%
CYP2C9 substrate	-	0.6215	62.15%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.7424	74.24%
CYP2C9 inhibition	-	0.7107	71.07%
CYP2C19 inhibition	-	0.7018	70.18%
CYP2D6 inhibition	-	0.8742	87.42%
CYP1A2 inhibition	-	0.7584	75.84%
CYP2C8 inhibition	+	0.7826	78.26%
CYP inhibitory promiscuity	-	0.8934	89.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5920	59.20%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.9000	90.00%
Skin irritation	-	0.7641	76.41%
Skin corrosion	-	0.9233	92.33%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7310	73.10%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6372	63.72%
skin sensitisation	-	0.8385	83.85%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6611	66.11%
Acute Oral Toxicity (c)	I	0.6076	60.76%
Estrogen receptor binding	+	0.7377	73.77%
Androgen receptor binding	+	0.7422	74.22%
Thyroid receptor binding	+	0.6673	66.73%
Glucocorticoid receptor binding	+	0.6704	67.04%
Aromatase binding	+	0.6621	66.21%
PPAR gamma	+	0.7950	79.50%
Honey bee toxicity	-	0.6939	69.39%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8653	86.53%

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	99.98%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.40%	96.09%
CHEMBL4072	P07858	Cathepsin B	96.51%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.49%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.10%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.34%	94.45%
CHEMBL3837	P07711	Cathepsin L	94.72%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.23%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.05%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.82%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.93%	95.89%
CHEMBL4644	P41968	Melanocortin receptor 3	90.45%	99.52%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.21%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.07%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.48%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.25%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.22%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.14%	97.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.60%	97.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.50%	90.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.98%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.65%	96.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.62%	95.50%
CHEMBL2535	P11166	Glucose transporter	80.82%	98.75%
CHEMBL1951	P21397	Monoamine oxidase A	80.64%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684740
• LOTUS: LTS0025851
• wikiData: Q105202536