Nocardithiocin

Details

• Internal ID: 8715c2db-4669-4542-aad3-d05c381c88b2
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: methyl (E)-2-[[2-[2-[(26Z)-12-(2,3-dihydroxybutan-2-yl)-29-(1-hydroxyethyl)-26-(methoxymethylidene)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]but-2-enoate
• SMILES (Canonical): CC=C(C(=O)OC)NC(=O)C1=CSC(=N1)C2=CSC(=N2)C3=NC4=C(C=C3)C5=NC(=CS5)C(=O)NC(C(=O)NC(=COC)C6=NC(=CS6)C(=O)NC(C7=NC(=CS7)C(=O)NC(C8=NC4=CS8)C(C)(C(C)O)O)C(C)C)C(C)O
• SMILES (Isomeric): C/C=C(\C(=O)OC)/NC(=O)C1=CSC(=N1)C2=CSC(=N2)C3=NC4=C(C=C3)C5=NC(=CS5)C(=O)NC(C(=O)N/C(=C\OC)/C6=NC(=CS6)C(=O)NC(C7=NC(=CS7)C(=O)NC(C8=NC4=CS8)C(C)(C(C)O)O)C(C)C)C(C)O
• InChI: InChI=1S/C48H48N12O11S6/c1-9-23(47(68)71-8)50-36(63)27-15-74-44(55-27)31-18-75-42(57-31)24-11-10-22-34(49-24)26-13-77-46(52-26)35(48(6,69)21(5)62)60-39(66)30-17-76-45(56-30)32(19(2)3)58-37(64)29-16-73-43(54-29)25(12-70-7)51-40(67)33(20(4)61)59-38(65)28-14-72-41(22)53-28/h9-21,32-33,35,61-62,69H,1-8H3,(H,50,63)(H,51,67)(H,58,64)(H,59,65)(H,60,66)/b23-9+,25-12-
• InChI Key: DLESJQYHVXNXOP-QRKLOASZSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₄₈N₁₂O₁₁S₆
• Molecular Weight: 1161.40 g/mol
• Exact Mass: 1160.18897744 g/mol
• Topological Polar Surface Area (TPSA): 501.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 5.58
• H-Bond Acceptor: 24
• H-Bond Donor: 8
• Rotatable Bonds: 10

Synonyms

• CHEMBL2204375

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5663	56.63%
Caco-2	-	0.8581	85.81%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6457	64.57%
OATP2B1 inhibitior	-	0.5774	57.74%
OATP1B1 inhibitior	+	0.8258	82.58%
OATP1B3 inhibitior	+	0.9316	93.16%
MATE1 inhibitior	-	0.8446	84.46%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9723	97.23%
P-glycoprotein inhibitior	+	0.7447	74.47%
P-glycoprotein substrate	+	0.8198	81.98%
CYP3A4 substrate	+	0.7264	72.64%
CYP2C9 substrate	+	0.6055	60.55%
CYP2D6 substrate	-	0.8797	87.97%
CYP3A4 inhibition	-	0.8219	82.19%
CYP2C9 inhibition	-	0.7232	72.32%
CYP2C19 inhibition	-	0.6983	69.83%
CYP2D6 inhibition	-	0.9121	91.21%
CYP1A2 inhibition	-	0.7591	75.91%
CYP2C8 inhibition	+	0.8178	81.78%
CYP inhibitory promiscuity	-	0.7094	70.94%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6059	60.59%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.8976	89.76%
Skin irritation	-	0.7830	78.30%
Skin corrosion	-	0.9327	93.27%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6769	67.69%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5852	58.52%
skin sensitisation	-	0.8421	84.21%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6090	60.90%
Acute Oral Toxicity (c)	III	0.5704	57.04%
Estrogen receptor binding	+	0.7135	71.35%
Androgen receptor binding	+	0.7707	77.07%
Thyroid receptor binding	+	0.7122	71.22%
Glucocorticoid receptor binding	+	0.7293	72.93%
Aromatase binding	+	0.6943	69.43%
PPAR gamma	+	0.7818	78.18%
Honey bee toxicity	-	0.7231	72.31%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9030	90.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	98.62%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.74%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.23%	91.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	94.20%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.29%	99.23%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	92.76%	92.88%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.53%	85.14%
CHEMBL213	P08588	Beta-1 adrenergic receptor	90.47%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.45%	94.23%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.16%	98.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.81%	91.24%
CHEMBL1937	Q92769	Histone deacetylase 2	88.77%	94.75%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.39%	95.64%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.98%	96.90%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.71%	83.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.56%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.12%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.78%	94.00%
CHEMBL255	P29275	Adenosine A2b receptor	86.30%	98.59%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.14%	97.25%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.95%	100.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	85.93%	94.97%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.15%	89.34%
CHEMBL4040	P28482	MAP kinase ERK2	84.25%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.16%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.92%	91.07%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.64%	89.67%
CHEMBL3401	O75469	Pregnane X receptor	82.62%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.97%	93.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.28%	85.11%
CHEMBL2996	Q05655	Protein kinase C delta	80.56%	97.79%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.37%	96.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.30%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71462949
• LOTUS: LTS0147366
• wikiData: Q77572577