MC-RM

Details

• Internal ID: fa9df63a-128e-4571-8837-694169b59a85
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-15-(2-methylsulfanylethyl)-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)CCCN=C(N)N)C(=O)O)C)CCSC)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@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)CCCN=C(N)N)C(=O)O)C)CCSC)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
• InChI: InChI=1S/C48H72N10O12S/c1-26(24-27(2)37(70-8)25-32-14-11-10-12-15-32)17-18-33-28(3)40(60)56-36(46(66)67)19-20-38(59)58(7)31(6)43(63)52-30(5)42(62)55-34(16-13-22-51-48(49)50)45(65)57-39(47(68)69)29(4)41(61)54-35(21-23-71-9)44(64)53-33/h10-12,14-15,17-18,24,27-30,33-37,39H,6,13,16,19-23,25H2,1-5,7-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,60)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1
• InChI Key: GCIDJNJNMDMVFQ-MCUDKQGFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₂N₁₀O₁₂S
• Molecular Weight: 1013.20 g/mol
• Exact Mass: 1012.50518894 g/mol
• Topological Polar Surface Area (TPSA): 368.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.33
• H-Bond Acceptor: 12
• H-Bond Donor: 10
• Rotatable Bonds: 16

Synonyms

• DTXSID201334812

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6598	65.98%
Caco-2	-	0.8652	86.52%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5247	52.47%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8126	81.26%
OATP1B3 inhibitior	+	0.9271	92.71%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8329	83.29%
P-glycoprotein inhibitior	+	0.7468	74.68%
P-glycoprotein substrate	+	0.8600	86.00%
CYP3A4 substrate	+	0.7391	73.91%
CYP2C9 substrate	+	0.7740	77.40%
CYP2D6 substrate	-	0.8656	86.56%
CYP3A4 inhibition	-	0.8830	88.30%
CYP2C9 inhibition	-	0.7333	73.33%
CYP2C19 inhibition	-	0.7211	72.11%
CYP2D6 inhibition	-	0.8935	89.35%
CYP1A2 inhibition	-	0.7683	76.83%
CYP2C8 inhibition	+	0.8006	80.06%
CYP inhibitory promiscuity	-	0.9645	96.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5921	59.21%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.9007	90.07%
Skin irritation	-	0.7567	75.67%
Skin corrosion	-	0.9182	91.82%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3637	36.37%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5889	58.89%
skin sensitisation	-	0.8279	82.79%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6838	68.38%
Acute Oral Toxicity (c)	I	0.5662	56.62%
Estrogen receptor binding	+	0.7605	76.05%
Androgen receptor binding	+	0.7193	71.93%
Thyroid receptor binding	+	0.6505	65.05%
Glucocorticoid receptor binding	+	0.6310	63.10%
Aromatase binding	+	0.6688	66.88%
PPAR gamma	+	0.7895	78.95%
Honey bee toxicity	-	0.6618	66.18%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.7749	77.49%

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	99.96%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.52%	96.09%
CHEMBL4072	P07858	Cathepsin B	97.15%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.36%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.45%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.49%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.39%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.90%	90.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.29%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.07%	95.89%
CHEMBL4644	P41968	Melanocortin receptor 3	89.32%	99.52%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.81%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.62%	91.71%
CHEMBL1255126	O15151	Protein Mdm4	86.58%	90.20%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.45%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.21%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.68%	90.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.28%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.85%	95.93%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.68%	95.50%
CHEMBL2535	P11166	Glucose transporter	81.43%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.22%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.83%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684960
• LOTUS: LTS0039858
• wikiData: Q104246739