Methyl 2-[[3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[[2-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-(4-hydroxy-3-methylbut-2-enoxy)phenyl]propanoate

Details

• Internal ID: 106e7189-65cd-430d-84fb-b456a1f7084c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: methyl 2-[[3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[[2-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-(4-hydroxy-3-methylbut-2-enoxy)phenyl]propanoate
• SMILES (Canonical): CC(C(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)OCC=C(C)CO)C(=O)OC)NC(=O)C(CC3=CC=CC=C3)O
• SMILES (Isomeric): CC(C(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)OCC=C(C)CO)C(=O)OC)NC(=O)C(CC3=CC=CC=C3)O
• InChI: InChI=1S/C41H51N5O12/c1-25(23-47)17-18-58-31-15-11-29(12-16-31)20-33(41(56)57-3)45-39(54)34(24-48)46-38(53)32(19-28-9-13-30(49)14-10-28)44-36(51)22-42-37(52)26(2)43-40(55)35(50)21-27-7-5-4-6-8-27/h4-17,26,32-35,47-50H,18-24H2,1-3H3,(H,42,52)(H,43,55)(H,44,51)(H,45,54)(H,46,53)
• InChI Key: WVTCLNOGGTVDPI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₁N₅O₁₂
• Molecular Weight: 805.90 g/mol
• Exact Mass: 805.35342208 g/mol
• Topological Polar Surface Area (TPSA): 262.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): -0.66
• H-Bond Acceptor: 12
• H-Bond Donor: 9
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7891	78.91%
Caco-2	-	0.8814	88.14%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6839	68.39%
OATP2B1 inhibitior	-	0.5697	56.97%
OATP1B1 inhibitior	+	0.8506	85.06%
OATP1B3 inhibitior	+	0.9280	92.80%
MATE1 inhibitior	-	0.9254	92.54%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9328	93.28%
P-glycoprotein inhibitior	+	0.7520	75.20%
P-glycoprotein substrate	+	0.7152	71.52%
CYP3A4 substrate	+	0.6939	69.39%
CYP2C9 substrate	-	0.5989	59.89%
CYP2D6 substrate	-	0.8013	80.13%
CYP3A4 inhibition	-	0.8304	83.04%
CYP2C9 inhibition	-	0.8377	83.77%
CYP2C19 inhibition	-	0.8551	85.51%
CYP2D6 inhibition	-	0.7231	72.31%
CYP1A2 inhibition	-	0.8913	89.13%
CYP2C8 inhibition	+	0.7510	75.10%
CYP inhibitory promiscuity	-	0.9092	90.92%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6214	62.14%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9118	91.18%
Skin irritation	-	0.7839	78.39%
Skin corrosion	-	0.9427	94.27%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7286	72.86%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.6363	63.63%
skin sensitisation	-	0.8645	86.45%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7169	71.69%
Acute Oral Toxicity (c)	III	0.7008	70.08%
Estrogen receptor binding	+	0.8180	81.80%
Androgen receptor binding	+	0.8217	82.17%
Thyroid receptor binding	+	0.5810	58.10%
Glucocorticoid receptor binding	+	0.6254	62.54%
Aromatase binding	+	0.5656	56.56%
PPAR gamma	+	0.7684	76.84%
Honey bee toxicity	-	0.7609	76.09%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9615	96.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.87%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.18%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.46%	99.17%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	96.96%	89.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	96.16%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	95.97%	90.20%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	95.76%	96.67%
CHEMBL236	P41143	Delta opioid receptor	95.41%	99.35%
CHEMBL2535	P11166	Glucose transporter	95.10%	98.75%
CHEMBL221	P23219	Cyclooxygenase-1	94.35%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.56%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.17%	100.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	92.88%	92.67%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.47%	99.15%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.47%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.40%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.07%	91.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.72%	95.89%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	88.45%	94.97%
CHEMBL3401	O75469	Pregnane X receptor	87.74%	94.73%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.26%	97.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.04%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.83%	97.14%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.39%	93.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.24%	96.00%
CHEMBL230	P35354	Cyclooxygenase-2	84.23%	89.63%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	83.90%	88.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.96%	97.29%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.55%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.91%	94.08%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.74%	91.07%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.66%	89.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75971680
• LOTUS: LTS0106375
• wikiData: Q104200680