2-[[3-[[2-[[3-Carboxy-3-[[5-(diaminomethylideneamino)-2-[2-(2-oxopropanoylamino)propanoylamino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-(methylamino)-5-oxopentanoic acid

Details

• Internal ID: ee1cc37c-e097-4a0c-a2af-bd2d32b1d7e7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[[3-[[2-[[3-carboxy-3-[[5-(diaminomethylideneamino)-2-[2-(2-oxopropanoylamino)propanoylamino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-(methylamino)-5-oxopentanoic acid
• InChI: InChI=1S/C48H75N13O13/c1-26(23-27(2)37(74-7)24-31-13-9-8-10-14-31)17-18-32(28(3)40(65)60-35(45(70)71)19-20-38(63)53-6)58-43(68)33(15-11-21-54-47(49)50)57-39(64)25-36(46(72)73)61-44(69)34(16-12-22-55-48(51)52)59-41(66)29(4)56-42(67)30(5)62/h8-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-7H3,(H,53,63)(H,56,67)(H,57,64)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,49,50,54)(H4,51,52,55)
• InChI Key: RDMMSXPNHDOGME-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₅N₁₃O₁₃
• Molecular Weight: 1042.20 g/mol
• Exact Mass: 1041.56072950 g/mol
• Topological Polar Surface Area (TPSA): 433.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -2.27
• H-Bond Acceptor: 13
• H-Bond Donor: 13
• Rotatable Bonds: 34

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8648	86.48%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7957	79.57%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8476	84.76%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9549	95.49%
P-glycoprotein inhibitior	+	0.7459	74.59%
P-glycoprotein substrate	+	0.7892	78.92%
CYP3A4 substrate	+	0.7168	71.68%
CYP2C9 substrate	-	0.5966	59.66%
CYP2D6 substrate	-	0.8588	85.88%
CYP3A4 inhibition	-	0.9105	91.05%
CYP2C9 inhibition	-	0.7617	76.17%
CYP2C19 inhibition	-	0.7724	77.24%
CYP2D6 inhibition	-	0.8714	87.14%
CYP1A2 inhibition	-	0.8010	80.10%
CYP2C8 inhibition	+	0.6678	66.78%
CYP inhibitory promiscuity	-	0.9294	92.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6504	65.04%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.8986	89.86%
Skin irritation	-	0.7727	77.27%
Skin corrosion	-	0.9297	92.97%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6612	66.12%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.6237	62.37%
skin sensitisation	-	0.8309	83.09%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5546	55.46%
Acute Oral Toxicity (c)	III	0.6022	60.22%
Estrogen receptor binding	+	0.7435	74.35%
Androgen receptor binding	+	0.7066	70.66%
Thyroid receptor binding	+	0.6395	63.95%
Glucocorticoid receptor binding	+	0.6295	62.95%
Aromatase binding	+	0.6873	68.73%
PPAR gamma	+	0.7608	76.08%
Honey bee toxicity	-	0.6622	66.22%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.6499	64.99%

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	99.64%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.37%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.85%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.28%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.29%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	96.91%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	95.65%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.93%	100.00%
CHEMBL3837	P07711	Cathepsin L	94.82%	96.61%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.68%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.54%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.50%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.13%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.78%	93.56%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	87.47%	97.88%
CHEMBL236	P41143	Delta opioid receptor	87.34%	99.35%
CHEMBL2535	P11166	Glucose transporter	86.96%	98.75%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	86.40%	97.53%
CHEMBL3401	O75469	Pregnane X receptor	86.34%	94.73%
CHEMBL2514	O95665	Neurotensin receptor 2	85.56%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.06%	98.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.45%	86.33%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.24%	97.23%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.79%	100.00%
CHEMBL3891	P07384	Calpain 1	82.18%	93.04%
CHEMBL3776	Q14790	Caspase-8	81.87%	97.06%
CHEMBL5028	O14672	ADAM10	81.54%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.82%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.53%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73115062
• LOTUS: LTS0039366
• wikiData: Q104196495