(2S)-2-[[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-10-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid

Details

• Internal ID: 015ab5e4-72f1-4311-ae26-d23070e1f64c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-10-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES (Canonical): CCC(C)C1C(=O)NCCCCC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N1)CCC2=CC=C(C=C2)O)CCC3=CC=C(C=C3)O)C)C(C)C)NC(=O)NC(CC4=CC=C(C=C4)O)C(=O)O
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)CCC2=CC=C(C=C2)O)CCC3=CC=C(C=C3)O)C)C(C)C)NC(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O
• InChI: InChI=1S/C48H65N7O11/c1-6-29(4)41-45(62)49-26-8-7-9-36(51-48(66)52-38(47(64)65)27-32-14-22-35(58)23-15-32)42(59)53-40(28(2)3)46(63)55(5)39(25-17-31-12-20-34(57)21-13-31)44(61)50-37(43(60)54-41)24-16-30-10-18-33(56)19-11-30/h10-15,18-23,28-29,36-41,56-58H,6-9,16-17,24-27H2,1-5H3,(H,49,62)(H,50,61)(H,53,59)(H,54,60)(H,64,65)(H2,51,52,66)/t29-,36+,37-,38-,39-,40-,41-/m0/s1
• InChI Key: FNRHVVOLOKEPPV-HBWVXJRASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₅N₇O₁₁
• Molecular Weight: 916.10 g/mol
• Exact Mass: 915.47420591 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 10
• H-Bond Donor: 10
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7053	70.53%
Caco-2	-	0.8707	87.07%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5280	52.80%
OATP2B1 inhibitior	-	0.7133	71.33%
OATP1B1 inhibitior	+	0.8164	81.64%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7576	75.76%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.8441	84.41%
CYP3A4 substrate	+	0.6950	69.50%
CYP2C9 substrate	+	0.6075	60.75%
CYP2D6 substrate	-	0.8531	85.31%
CYP3A4 inhibition	+	0.5962	59.62%
CYP2C9 inhibition	-	0.7082	70.82%
CYP2C19 inhibition	-	0.7264	72.64%
CYP2D6 inhibition	-	0.8705	87.05%
CYP1A2 inhibition	-	0.9176	91.76%
CYP2C8 inhibition	+	0.6482	64.82%
CYP inhibitory promiscuity	-	0.8627	86.27%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6647	66.47%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9058	90.58%
Skin irritation	-	0.7862	78.62%
Skin corrosion	-	0.9339	93.39%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6609	66.09%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5840	58.40%
skin sensitisation	-	0.8832	88.32%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7870	78.70%
Acute Oral Toxicity (c)	III	0.6840	68.40%
Estrogen receptor binding	+	0.8040	80.40%
Androgen receptor binding	+	0.7343	73.43%
Thyroid receptor binding	+	0.5880	58.80%
Glucocorticoid receptor binding	+	0.6359	63.59%
Aromatase binding	+	0.5889	58.89%
PPAR gamma	+	0.7831	78.31%
Honey bee toxicity	-	0.7959	79.59%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9659	96.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.41%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.62%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.05%	90.08%
CHEMBL268	P43235	Cathepsin K	94.48%	96.85%
CHEMBL226	P30542	Adenosine A1 receptor	94.04%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.83%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.76%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.57%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.55%	97.09%
CHEMBL4072	P07858	Cathepsin B	91.23%	93.67%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.21%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.86%	95.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.01%	94.00%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	87.17%	99.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.48%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.47%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	84.49%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.23%	97.64%
CHEMBL236	P41143	Delta opioid receptor	83.07%	99.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.43%	99.17%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.39%	96.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.67%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.96%	90.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.65%	89.50%
CHEMBL2514	O95665	Neurotensin receptor 2	80.11%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163104018
• LOTUS: LTS0166396
• wikiData: Q104998461