Thuricin 439B

Details

• Internal ID: 23c83596-26b2-48c5-a56c-ef23bb5ab15e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[3-[[2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)(NC(=O)CNC(=O)C(CS)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CN)O
• SMILES (Isomeric): C[C@@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)NC(C)(CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CN
• InChI: InChI=1S/C79H129N21O23S2/c1-35(2)23-48(70(113)87-43(16)66(109)91-50(32-101)68(111)83-28-55(104)82-29-57(106)95-61(38(7)8)77(120)99-64(41(13)14)78(121)122)90-75(118)63(40(11)12)98-76(119)60(37(5)6)94-53(102)25-79(18,123)100-58(107)31-84-69(112)51(33-124)92-65(108)42(15)86-56(105)30-85-73(116)59(36(3)4)96-72(115)52(34-125)93-67(110)44(17)88-74(117)62(39(9)10)97-71(114)49(89-54(103)26-80)24-45-27-81-47-22-20-19-21-46(45)47/h19-22,27,35-44,48-52,59-64,81,101,123-125H,23-26,28-34,80H2,1-18H3,(H,82,104)(H,83,111)(H,84,112)(H,85,116)(H,86,105)(H,87,113)(H,88,117)(H,89,103)(H,90,118)(H,91,109)(H,92,108)(H,93,110)(H,94,102)(H,95,106)(H,96,115)(H,97,114)(H,98,119)(H,99,120)(H,100,107)(H,121,122)/t42-,43-,44-,48-,49-,50-,51-,52-,59-,60-,61-,62-,63-,64-,79?/m0/s1
• InChI Key: QQVGLSFLNORITR-CQYXIJSISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₉H₁₂₉N₂₁O₂₃S₂
• Molecular Weight: 1805.10 g/mol
• Exact Mass: 1803.90116179 g/mol
• Topological Polar Surface Area (TPSA): 675.00 Ų
• XlogP: -3.00
• Atomic LogP (AlogP): -6.89
• H-Bond Acceptor: 25
• H-Bond Donor: 26
• Rotatable Bonds: 53

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8397	83.97%
Caco-2	-	0.8625	86.25%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4288	42.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8669	86.69%
OATP1B3 inhibitior	+	0.9374	93.74%
MATE1 inhibitior	-	0.7257	72.57%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9541	95.41%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8488	84.88%
CYP3A4 substrate	+	0.7209	72.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8219	82.19%
CYP3A4 inhibition	-	0.8515	85.15%
CYP2C9 inhibition	-	0.8176	81.76%
CYP2C19 inhibition	-	0.7522	75.22%
CYP2D6 inhibition	-	0.8859	88.59%
CYP1A2 inhibition	-	0.8265	82.65%
CYP2C8 inhibition	+	0.7238	72.38%
CYP inhibitory promiscuity	-	0.7738	77.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6174	61.74%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.7881	78.81%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7192	71.92%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.5666	56.66%
skin sensitisation	-	0.8642	86.42%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8262	82.62%
Mitochondrial toxicity	+	0.8534	85.34%
Nephrotoxicity	-	0.9224	92.24%
Acute Oral Toxicity (c)	III	0.5676	56.76%
Estrogen receptor binding	-	0.5154	51.54%
Androgen receptor binding	+	0.7396	73.96%
Thyroid receptor binding	+	0.7435	74.35%
Glucocorticoid receptor binding	+	0.8220	82.20%
Aromatase binding	+	0.7958	79.58%
PPAR gamma	+	0.7674	76.74%
Honey bee toxicity	-	0.7396	73.96%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7798	77.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.86%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.61%	97.23%
CHEMBL3837	P07711	Cathepsin L	99.33%	96.61%
CHEMBL230	P35354	Cyclooxygenase-2	98.96%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.75%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	98.73%	95.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.68%	100.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	94.96%	92.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.31%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.19%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.66%	96.09%
CHEMBL3176	O43603	Galanin receptor 2	92.59%	98.89%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	92.45%	88.42%
CHEMBL2535	P11166	Glucose transporter	91.92%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.64%	96.47%
CHEMBL1255126	O15151	Protein Mdm4	91.52%	90.20%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.31%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.16%	96.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.88%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.78%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.34%	90.17%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	89.09%	90.71%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	88.60%	95.48%
CHEMBL2885	P07451	Carbonic anhydrase III	87.95%	87.45%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	87.60%	82.86%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	87.46%	96.28%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.52%	95.50%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	86.39%	98.33%
CHEMBL3401	O75469	Pregnane X receptor	85.68%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.66%	99.15%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.53%	93.56%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.15%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.00%	83.82%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.94%	89.33%
CHEMBL3308	P55212	Caspase-6	84.24%	97.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.96%	88.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.53%	93.10%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.60%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	82.60%	95.38%
CHEMBL5028	O14672	ADAM10	82.57%	97.50%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.44%	96.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.41%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.40%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.22%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.21%	95.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.14%	97.21%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.82%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584544
• LOTUS: LTS0257724
• wikiData: Q77371139