2-[2-[26-ethylidene-14,21,28,31-tetrahydroxy-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-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),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl]-N-[1-hydroxy-1-(2-oxopropylimino)but-2-en-2-yl]-1,3-thiazole-4-carboximidic acid

Details

• Internal ID: 227cb80b-529d-49ae-b2bc-890172abcc40
• Taxonomy: Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles
• IUPAC Name: 2-[2-[26-ethylidene-14,21,28,31-tetrahydroxy-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-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),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl]-N-[1-hydroxy-1-(2-oxopropylimino)but-2-en-2-yl]-1,3-thiazole-4-carboximidic acid
• SMILES (Canonical): CC=C1C2=NC(=CS2)C(=NC(C3=NC(=CS3)C(=NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=NC(=CC)C(=NCC(=O)C)O)O)C8=NC(=CS8)C(=NC(C(=N1)O)C(C)O)O)C(C)OC)O)C(C)(C)O)O
• SMILES (Isomeric): CC=C1C2=NC(=CS2)C(=NC(C3=NC(=CS3)C(=NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=NC(=CC)C(=NCC(=O)C)O)O)C8=NC(=CS8)C(=NC(C(=N1)O)C(C)O)O)C(C)OC)O)C(C)(C)O)O
• InChI: InChI=1S/C49H49N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-19,21-22,33-34,36,64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)
• InChI Key: DOYFHLROJAEHDR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₄₉N₁₃O₁₀S₆
• Molecular Weight: 1172.40 g/mol
• Exact Mass: 1171.20496185 g/mol
• Topological Polar Surface Area (TPSA): 522.00 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 9.53
• H-Bond Acceptor: 23
• H-Bond Donor: 8
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8399	83.99%
Caco-2	-	0.8567	85.67%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6763	67.63%
OATP2B1 inhibitior	-	0.7175	71.75%
OATP1B1 inhibitior	+	0.8228	82.28%
OATP1B3 inhibitior	+	0.9311	93.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9688	96.88%
P-glycoprotein inhibitior	+	0.7451	74.51%
P-glycoprotein substrate	+	0.7678	76.78%
CYP3A4 substrate	+	0.7203	72.03%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8745	87.45%
CYP3A4 inhibition	-	0.8434	84.34%
CYP2C9 inhibition	-	0.6380	63.80%
CYP2C19 inhibition	-	0.5508	55.08%
CYP2D6 inhibition	-	0.9087	90.87%
CYP1A2 inhibition	-	0.6401	64.01%
CYP2C8 inhibition	+	0.8531	85.31%
CYP inhibitory promiscuity	+	0.5390	53.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6172	61.72%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.7746	77.46%
Skin corrosion	-	0.9236	92.36%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6938	69.38%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8082	80.82%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7206	72.06%
Acute Oral Toxicity (c)	III	0.5708	57.08%
Estrogen receptor binding	+	0.7209	72.09%
Androgen receptor binding	+	0.7598	75.98%
Thyroid receptor binding	+	0.7068	70.68%
Glucocorticoid receptor binding	+	0.7602	76.02%
Aromatase binding	+	0.7061	70.61%
PPAR gamma	+	0.7920	79.20%
Honey bee toxicity	-	0.6510	65.10%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8203	82.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.91%	96.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	94.66%	95.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.52%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.62%	91.11%
CHEMBL2243	O00519	Anandamide amidohydrolase	93.21%	97.53%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.96%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	90.37%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.96%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.61%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.39%	93.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.03%	96.90%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.47%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.88%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.87%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.51%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.44%	94.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	82.60%	95.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.44%	93.03%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.34%	95.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.47%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.36%	100.00%
CHEMBL3891	P07384	Calpain 1	81.17%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.59%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.18%	96.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.11%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163185061
• LOTUS: LTS0083287
• wikiData: Q103818593