Propionicin T1

Details

• Internal ID: 22d56236-a528-4fd3-9db1-ba7241a67351
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 1-(2-amino-3-methylbutanoyl)-N-[2-[[2-[[1-[[1-[[1-[[1-[[5-(diaminomethylideneamino)-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
• SMILES (Canonical): CC(C)C(C(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C=O)N
• SMILES (Isomeric): CC(C)C(C(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C=O)N
• InChI: InChI=1S/C43H69N13O14S/c1-21(2)33(44)42(70)56-14-6-8-30(56)39(67)49-16-31(62)48-17-32(63)51-29(20-71)38(66)55-35(23(4)60)41(69)53-28(15-24-9-11-26(61)12-10-24)37(65)54-34(22(3)59)40(68)52-27(7-5-13-47-43(45)46)36(64)50-25(18-57)19-58/h9-12,18,21-23,25,27-30,33-35,58-61,71H,5-8,13-17,19-20,44H2,1-4H3,(H,48,62)(H,49,67)(H,50,64)(H,51,63)(H,52,68)(H,53,69)(H,54,65)(H,55,66)(H4,45,46,47)
• InChI Key: NAVBNQZIHYIONI-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₉N₁₃O₁₄S
• Molecular Weight: 1024.20 g/mol
• Exact Mass: 1023.48076510 g/mol
• Topological Polar Surface Area (TPSA): 443.00 Ų
• XlogP: -4.90
• Atomic LogP (AlogP): -7.01
• H-Bond Acceptor: 17
• H-Bond Donor: 16
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8521	85.21%
Caco-2	-	0.8647	86.47%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6708	67.08%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8420	84.20%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9313	93.13%
P-glycoprotein inhibitior	+	0.7415	74.15%
P-glycoprotein substrate	+	0.8672	86.72%
CYP3A4 substrate	+	0.7236	72.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7924	79.24%
CYP3A4 inhibition	-	0.8370	83.70%
CYP2C9 inhibition	-	0.8970	89.70%
CYP2C19 inhibition	-	0.8262	82.62%
CYP2D6 inhibition	-	0.9050	90.50%
CYP1A2 inhibition	-	0.8788	87.88%
CYP2C8 inhibition	+	0.6898	68.98%
CYP inhibitory promiscuity	-	0.9712	97.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6183	61.83%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.8987	89.87%
Skin irritation	-	0.7577	75.77%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	-	0.6878	68.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6892	68.92%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.6226	62.26%
skin sensitisation	-	0.8447	84.47%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6359	63.59%
Acute Oral Toxicity (c)	III	0.5869	58.69%
Estrogen receptor binding	+	0.7647	76.47%
Androgen receptor binding	+	0.6963	69.63%
Thyroid receptor binding	+	0.5541	55.41%
Glucocorticoid receptor binding	-	0.4725	47.25%
Aromatase binding	+	0.6653	66.53%
PPAR gamma	+	0.7413	74.13%
Honey bee toxicity	-	0.7605	76.05%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.5000	50.00%

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%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.35%	94.45%
CHEMBL3837	P07711	Cathepsin L	98.68%	96.61%
CHEMBL2514	O95665	Neurotensin receptor 2	98.61%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.30%	93.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.15%	98.33%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	97.79%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.27%	96.09%
CHEMBL236	P41143	Delta opioid receptor	96.42%	99.35%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.88%	100.00%
CHEMBL4801	P29466	Caspase-1	95.40%	96.85%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.29%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.03%	91.11%
CHEMBL259	P32245	Melanocortin receptor 4	95.00%	95.38%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.76%	97.23%
CHEMBL230	P35354	Cyclooxygenase-2	94.73%	89.63%
CHEMBL4208	P20618	Proteasome component C5	94.57%	90.00%
CHEMBL4123	P30989	Neurotensin receptor 1	94.07%	96.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.03%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.86%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.83%	90.24%
CHEMBL2535	P11166	Glucose transporter	93.36%	98.75%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	92.95%	89.33%
CHEMBL1255126	O15151	Protein Mdm4	92.89%	90.20%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.86%	94.66%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.26%	95.89%
CHEMBL233	P35372	Mu opioid receptor	91.86%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.76%	97.09%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	90.62%	95.52%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.54%	95.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	90.49%	83.14%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	90.28%	96.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.92%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.77%	93.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	89.38%	88.42%
CHEMBL340	P08684	Cytochrome P450 3A4	88.70%	91.19%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	87.42%	96.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.38%	93.56%
CHEMBL249	P25103	Neurokinin 1 receptor	87.15%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.08%	91.81%
CHEMBL4581	P52732	Kinesin-like protein 1	86.90%	93.18%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.67%	82.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.54%	90.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.15%	96.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.06%	97.64%
CHEMBL1873	P00750	Tissue-type plasminogen activator	85.22%	93.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.20%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.95%	97.29%
CHEMBL237	P41145	Kappa opioid receptor	84.64%	98.10%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.15%	100.00%
CHEMBL4393	P39900	Matrix metalloproteinase 12	83.69%	92.22%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.43%	96.37%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.32%	96.47%
CHEMBL206	P03372	Estrogen receptor alpha	83.20%	97.64%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	81.98%	98.94%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.96%	82.86%
CHEMBL204	P00734	Thrombin	80.68%	96.01%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.13%	85.00%
CHEMBL220	P22303	Acetylcholinesterase	80.10%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585141
• LOTUS: LTS0184863
• wikiData: Q77384705