3-[5-[4-[(3-Amino-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-hydroxy-29-(1-hydroxyethyl)-12-(hydroxymethyl)-26-(1-methoxyethylidene)-14,21,28,31-tetraoxo-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),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-19-yl]-2,3-dihydroxypropanoic acid

Details

• Internal ID: 316c8a34-b4b5-4e33-a3ab-da6e6cf86410
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 3-[5-[4-[(3-amino-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-hydroxy-29-(1-hydroxyethyl)-12-(hydroxymethyl)-26-(1-methoxyethylidene)-14,21,28,31-tetraoxo-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),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-19-yl]-2,3-dihydroxypropanoic acid
• InChI: InChI=1S/C41H38N12O14S5/c1-12(30(42)59)43-31(60)18-9-71-39(48-18)26-22(56)5-15-25(50-26)17-7-69-37(45-17)16(6-54)44-32(61)19-10-72-40(49-19)27(28(57)29(58)41(65)66)53-34(63)21-11-70-38(47-21)24(14(3)67-4)52-35(64)23(13(2)55)51-33(62)20-8-68-36(15)46-20/h5,7-11,13,16,23,27-29,54-58H,1,6H2,2-4H3,(H2,42,59)(H,43,60)(H,44,61)(H,51,62)(H,52,64)(H,53,63)(H,65,66)
• InChI Key: ORMJUQMAZVTCKY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₃₈N₁₂O₁₄S₅
• Molecular Weight: 1083.10 g/mol
• Exact Mass: 1082.12339980 g/mol
• Topological Polar Surface Area (TPSA): 555.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): 0.48
• H-Bond Acceptor: 24
• H-Bond Donor: 12
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7191	71.91%
Caco-2	-	0.8584	85.84%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5627	56.27%
OATP2B1 inhibitior	-	0.5741	57.41%
OATP1B1 inhibitior	+	0.8275	82.75%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9111	91.11%
BSEP inhibitior	+	0.9229	92.29%
P-glycoprotein inhibitior	+	0.7432	74.32%
P-glycoprotein substrate	+	0.8231	82.31%
CYP3A4 substrate	+	0.7195	71.95%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.8686	86.86%
CYP3A4 inhibition	-	0.7785	77.85%
CYP2C9 inhibition	-	0.7253	72.53%
CYP2C19 inhibition	-	0.6981	69.81%
CYP2D6 inhibition	-	0.8982	89.82%
CYP1A2 inhibition	-	0.7415	74.15%
CYP2C8 inhibition	+	0.7719	77.19%
CYP inhibitory promiscuity	-	0.8444	84.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6037	60.37%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.8991	89.91%
Skin irritation	-	0.7777	77.77%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6981	69.81%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5230	52.30%
skin sensitisation	-	0.8361	83.61%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5996	59.96%
Acute Oral Toxicity (c)	III	0.5882	58.82%
Estrogen receptor binding	+	0.7454	74.54%
Androgen receptor binding	+	0.7516	75.16%
Thyroid receptor binding	+	0.6470	64.70%
Glucocorticoid receptor binding	+	0.6494	64.94%
Aromatase binding	+	0.6701	67.01%
PPAR gamma	+	0.7671	76.71%
Honey bee toxicity	-	0.6868	68.68%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6956	69.56%
Fish aquatic toxicity	+	0.7368	73.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.11%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	98.60%	93.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.29%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.08%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.65%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.18%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.00%	99.15%
CHEMBL230	P35354	Cyclooxygenase-2	94.42%	89.63%
CHEMBL1937	Q92769	Histone deacetylase 2	92.78%	94.75%
CHEMBL3384	Q16512	Protein kinase N1	92.11%	80.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.31%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.30%	99.23%
CHEMBL2243	O00519	Anandamide amidohydrolase	90.40%	97.53%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.63%	96.90%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.56%	95.17%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.50%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	88.14%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.83%	90.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.49%	96.38%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.26%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.77%	91.24%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.97%	92.29%
CHEMBL1255126	O15151	Protein Mdm4	83.21%	90.20%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.07%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.91%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.76%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.73%	99.17%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.51%	94.97%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.51%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.27%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.08%	95.64%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.15%	98.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162865889
• LOTUS: LTS0191399
• wikiData: Q104193671