[seco-1/2]MC-FR

Details

• Internal ID: 6075fcd5-5355-49f1-bbb2-479b2faced1e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2R,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S,3S,4E,6E,8S,9S)-1-[[(1R)-1-carboxy-4-[[3-[[(1R)-1-carboxyethyl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-4-oxobutyl]amino]-9-methoxy-2,6,8-trimethyl-1-oxo-10-phenyldeca-4,6-dien-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutanoic acid
• InChI: InChI=1S/C52H74N10O13/c1-29(26-30(2)41(75-8)28-36-18-13-10-14-19-36)21-22-38(31(3)44(64)60-40(50(71)72)23-24-42(63)62(7)34(6)46(66)57-33(5)49(69)70)58-48(68)39(20-15-25-56-52(54)55)59-45(65)32(4)43(51(73)74)61-47(67)37(53)27-35-16-11-9-12-17-35/h9-14,16-19,21-22,26,30-33,37-41,43H,6,15,20,23-25,27-28,53H2,1-5,7-8H3,(H,57,66)(H,58,68)(H,59,65)(H,60,64)(H,61,67)(H,69,70)(H,71,72)(H,73,74)(H4,54,55,56)/b22-21+,29-26+/t30-,31-,32-,33+,37-,38-,39-,40+,41-,43+/m0/s1
• InChI Key: NGLPKMLVTYMODN-UUUMXHOZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₄N₁₀O₁₃
• Molecular Weight: 1047.20 g/mol
• Exact Mass: 1046.54368245 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.73
• H-Bond Acceptor: 12
• H-Bond Donor: 11
• Rotatable Bonds: 32

Synonyms

• DTXSID201047441

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6893	68.93%
Caco-2	-	0.8653	86.53%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7277	72.77%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8414	84.14%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8974	89.74%
P-glycoprotein inhibitior	+	0.7447	74.47%
P-glycoprotein substrate	+	0.8118	81.18%
CYP3A4 substrate	+	0.7361	73.61%
CYP2C9 substrate	-	0.7973	79.73%
CYP2D6 substrate	-	0.8394	83.94%
CYP3A4 inhibition	-	0.5541	55.41%
CYP2C9 inhibition	-	0.7050	70.50%
CYP2C19 inhibition	-	0.6696	66.96%
CYP2D6 inhibition	-	0.8364	83.64%
CYP1A2 inhibition	-	0.7639	76.39%
CYP2C8 inhibition	+	0.6980	69.80%
CYP inhibitory promiscuity	-	0.7658	76.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6323	63.23%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.8988	89.88%
Skin irritation	-	0.7741	77.41%
Skin corrosion	-	0.9237	92.37%
Ames mutagenesis	+	0.5146	51.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6739	67.39%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5943	59.43%
skin sensitisation	-	0.8351	83.51%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.4936	49.36%
Acute Oral Toxicity (c)	III	0.5022	50.22%
Estrogen receptor binding	+	0.7100	71.00%
Androgen receptor binding	+	0.7480	74.80%
Thyroid receptor binding	+	0.6649	66.49%
Glucocorticoid receptor binding	+	0.6827	68.27%
Aromatase binding	+	0.6676	66.76%
PPAR gamma	+	0.7852	78.52%
Honey bee toxicity	-	0.6374	63.74%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9306	93.06%

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	99.65%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.88%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.51%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.19%	91.11%
CHEMBL236	P41143	Delta opioid receptor	97.13%	99.35%
CHEMBL3837	P07711	Cathepsin L	96.52%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	96.35%	90.17%
CHEMBL1255126	O15151	Protein Mdm4	96.18%	90.20%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.61%	93.56%
CHEMBL4072	P07858	Cathepsin B	94.56%	93.67%
CHEMBL2514	O95665	Neurotensin receptor 2	93.84%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.19%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.95%	95.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.50%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.83%	96.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.08%	98.33%
CHEMBL233	P35372	Mu opioid receptor	89.28%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.80%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.61%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	86.36%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.20%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.08%	86.33%
CHEMBL5028	O14672	ADAM10	84.69%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.21%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.50%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.78%	85.31%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	82.66%	97.88%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.79%	93.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.56%	95.89%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.38%	92.29%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.18%	95.00%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.13%	100.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.08%	97.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.74%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 155802218
• LOTUS: LTS0239817
• wikiData: Q104246569