Thiomuracin G

Details

• Internal ID: 9ed0f762-794a-46a5-b186-3a03fd3e2fcb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R)-4-hydroxy-3-oxobutan-2-yl]-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
• SMILES (Canonical): CC1=C2C(=O)NC(C3=NC(=CS3)C(=O)NC(C(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)N)C(C)C(=O)CO)CC9=CC=C(C=C9)O)C(C1=CC=CC=C1)O
• SMILES (Isomeric): CC1=C2C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N[C@H](C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C8=NC(=CS8)C(=O)N[C@H](C(=N2)S1)CC(=O)N)[C@@H](C)C(=O)CO)CC9=CC=C(C=C9)O)[C@@H](C1=CC=CC=C1)O
• InChI: InChI=1S/C59H50N14O13S6/c1-24(40(76)18-74)42-57-70-39(23-91-57)55-66-35(19-88-55)44-31(14-15-32(63-44)54-68-36(21-89-54)49(81)61-25(2)47(79)62-26(3)59(85)86)53-67-37(20-87-53)51(83)65-34(17-41(60)77)56-73-43(27(4)92-56)52(84)72-45(46(78)29-8-6-5-7-9-29)58-69-38(22-90-58)50(82)64-33(48(80)71-42)16-28-10-12-30(75)13-11-28/h5-15,19-24,33-34,42,45-46,74-75,78H,2-3,16-18H2,1,4H3,(H2,60,77)(H,61,81)(H,62,79)(H,64,82)(H,65,83)(H,71,80)(H,72,84)(H,85,86)/t24-,33-,34-,42-,45-,46+/m0/s1
• InChI Key: MBPATICGTRJTMR-PWKTXWFVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₅₀N₁₄O₁₃S₆
• Molecular Weight: 1355.50 g/mol
• Exact Mass: 1354.2006047 g/mol
• Topological Polar Surface Area (TPSA): 592.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 5.72
• H-Bond Acceptor: 25
• H-Bond Donor: 11
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7513	75.13%
Caco-2	-	0.8591	85.91%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5929	59.29%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8182	81.82%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.8646	86.46%
OCT2 inhibitior	-	0.8861	88.61%
BSEP inhibitior	+	0.9444	94.44%
P-glycoprotein inhibitior	+	0.7426	74.26%
P-glycoprotein substrate	+	0.8546	85.46%
CYP3A4 substrate	+	0.7416	74.16%
CYP2C9 substrate	-	0.6026	60.26%
CYP2D6 substrate	-	0.8666	86.66%
CYP3A4 inhibition	-	0.8925	89.25%
CYP2C9 inhibition	-	0.7213	72.13%
CYP2C19 inhibition	-	0.6632	66.32%
CYP2D6 inhibition	-	0.8897	88.97%
CYP1A2 inhibition	-	0.7603	76.03%
CYP2C8 inhibition	+	0.8459	84.59%
CYP inhibitory promiscuity	-	0.7074	70.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8207	82.07%
Carcinogenicity (trinary)	Non-required	0.5925	59.25%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.7724	77.24%
Skin corrosion	-	0.9225	92.25%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6954	69.54%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5803	58.03%
skin sensitisation	-	0.8335	83.35%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.6445	64.45%
Acute Oral Toxicity (c)	III	0.6042	60.42%
Estrogen receptor binding	+	0.6332	63.32%
Androgen receptor binding	+	0.7896	78.96%
Thyroid receptor binding	+	0.7546	75.46%
Glucocorticoid receptor binding	+	0.7786	77.86%
Aromatase binding	+	0.7362	73.62%
PPAR gamma	+	0.7758	77.58%
Honey bee toxicity	-	0.6627	66.27%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9104	91.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.81%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	97.36%	93.03%
CHEMBL221	P23219	Cyclooxygenase-1	97.18%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.17%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	95.87%	95.50%
CHEMBL4447	Q9Y337	Kallikrein 5	94.04%	87.50%
CHEMBL268	P43235	Cathepsin K	94.00%	96.85%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.89%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.33%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.82%	93.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.70%	99.15%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	91.14%	97.33%
CHEMBL1255126	O15151	Protein Mdm4	90.17%	90.20%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.04%	97.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.94%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.84%	94.62%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.28%	97.64%
CHEMBL3401	O75469	Pregnane X receptor	85.79%	94.73%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.59%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.79%	96.47%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.70%	82.86%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.68%	89.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.39%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.56%	93.56%
CHEMBL3384	Q16512	Protein kinase N1	82.35%	80.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.41%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.26%	86.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.18%	96.90%
CHEMBL4208	P20618	Proteasome component C5	80.77%	90.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.25%	89.44%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.16%	98.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 42637201
• LOTUS: LTS0060497
• wikiData: Q77371402