(2R)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(4S,6R,12S,15R,16S)-4-hydroxy-12-(2-methylpropyl)-3-oxo-15-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-9,16-di(propan-2-yl)-8,11,14-trioxa-2,7,10,13-tetrazatricyclo[15.3.1.04,20]henicosa-1(20),17(21),18-triene-6-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Details

• Internal ID: 42d72e65-9fce-49f5-8946-37c57599e5b6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2R)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(4S,6R,12S,15R,16S)-4-hydroxy-12-(2-methylpropyl)-3-oxo-15-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-9,16-di(propan-2-yl)-8,11,14-trioxa-2,7,10,13-tetrazatricyclo[15.3.1.04,20]henicosa-1(20),17(21),18-triene-6-carbonyl]amino]pentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES (Canonical): CC(C)CC1NOC(C(C2=CC3=C(C=C2)C(CC(NOC(NO1)C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC4=CN=CN4)C(=O)O)(C(=O)N3)O)C(C)C)NC(=O)C5CCC(=O)N5
• SMILES (Isomeric): CC(C)C[C@H]1NO[C@H]([C@H](C2=CC3=C(C=C2)[C@@](C[C@@H](NOC(NO1)C(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC4=CN=CN4)C(=O)O)(C(=O)N3)O)C(C)C)NC(=O)[C@@H]5CCC(=O)N5
• InChI: InChI=1S/C44H68N14O12/c1-21(2)14-34-57-70-40(55-37(62)28-11-12-32(59)51-28)35(22(3)4)24-9-10-26-29(15-24)54-42(66)44(26,67)17-31(56-69-39(23(5)6)58-68-34)38(63)53-27(8-7-13-48-43(45)46)36(61)49-19-33(60)52-30(41(64)65)16-25-18-47-20-50-25/h9-10,15,18,20-23,27-28,30-31,34-35,39-40,56-58,67H,7-8,11-14,16-17,19H2,1-6H3,(H,47,50)(H,49,61)(H,51,59)(H,52,60)(H,53,63)(H,54,66)(H,55,62)(H,64,65)(H4,45,46,48)/t27-,28+,30-,31-,34+,35+,39?,40-,44+/m1/s1
• InChI Key: YMJBRTYSEFIODE-ORDFBPPRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈N₁₄O₁₂
• Molecular Weight: 985.10 g/mol
• Exact Mass: 984.51411366 g/mol
• Topological Polar Surface Area (TPSA): 389.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -1.83
• H-Bond Acceptor: 16
• H-Bond Donor: 14
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7690	76.90%
Caco-2	-	0.8641	86.41%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.3773	37.73%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.7897	78.97%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9782	97.82%
P-glycoprotein inhibitior	+	0.7478	74.78%
P-glycoprotein substrate	+	0.8379	83.79%
CYP3A4 substrate	+	0.7478	74.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8614	86.14%
CYP3A4 inhibition	-	0.6934	69.34%
CYP2C9 inhibition	-	0.7814	78.14%
CYP2C19 inhibition	-	0.7594	75.94%
CYP2D6 inhibition	-	0.8943	89.43%
CYP1A2 inhibition	-	0.8013	80.13%
CYP2C8 inhibition	+	0.8232	82.32%
CYP inhibitory promiscuity	-	0.9221	92.21%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.4811	48.11%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.9005	90.05%
Skin irritation	-	0.7619	76.19%
Skin corrosion	-	0.9192	91.92%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6513	65.13%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5033	50.33%
skin sensitisation	-	0.8255	82.55%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8429	84.29%
Acute Oral Toxicity (c)	III	0.5568	55.68%
Estrogen receptor binding	+	0.7662	76.62%
Androgen receptor binding	+	0.7389	73.89%
Thyroid receptor binding	+	0.5934	59.34%
Glucocorticoid receptor binding	+	0.5771	57.71%
Aromatase binding	+	0.6963	69.63%
PPAR gamma	+	0.7758	77.58%
Honey bee toxicity	-	0.6837	68.37%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.7411	74.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.36%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.27%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.06%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.54%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.02%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	96.83%	90.71%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	96.72%	88.42%
CHEMBL259	P32245	Melanocortin receptor 4	95.90%	95.38%
CHEMBL230	P35354	Cyclooxygenase-2	95.01%	89.63%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.94%	97.23%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.94%	98.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.44%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.74%	93.56%
CHEMBL4608	P33032	Melanocortin receptor 5	92.68%	97.00%
CHEMBL2535	P11166	Glucose transporter	92.19%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.16%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.00%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	91.82%	90.17%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	91.57%	87.16%
CHEMBL2514	O95665	Neurotensin receptor 2	91.07%	100.00%
CHEMBL4644	P41968	Melanocortin receptor 3	90.41%	99.52%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.58%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.16%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.01%	96.38%
CHEMBL204	P00734	Thrombin	88.95%	96.01%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	88.72%	96.67%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.53%	88.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.34%	89.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.38%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.17%	95.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.07%	85.31%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.97%	95.71%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	85.84%	98.24%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.60%	85.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.30%	82.69%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.08%	90.08%
CHEMBL5028	O14672	ADAM10	84.90%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.87%	96.47%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.77%	96.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.64%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.75%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	82.74%	90.20%
CHEMBL255	P29275	Adenosine A2b receptor	82.13%	98.59%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.10%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.40%	94.66%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.25%	93.03%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.28%	98.05%
CHEMBL1628481	P35414	Apelin receptor	80.16%	97.89%

Plants that contains it

• Celosia argentea

Cross-Links

• PubChem: 101344858
• LOTUS: LTS0242330
• wikiData: Q105350564