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

Details

• Internal ID: 55657dd2-36b1-456c-82ab-408066029835
• Taxonomy: Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles
• IUPAC Name: 2-[2-[(12R,19S,26Z,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-29-[(1R)-1-hydroxyethyl]-12-[(1S)-1-hydroxyethyl]-19-(2-hydroxypropan-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),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-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)O)O)C(C)(C)O)O
• SMILES (Isomeric): C/C=C\1/C2=NC(=CS2)C(=N[C@H](C3=NC(=CS3)C(=N[C@@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=N/C(=C\C)/C(=NCC(=O)C)O)O)C8=NC(=CS8)C(=N[C@H](C(=N1)O)[C@@H](C)O)O)[C@H](C)O)O)C(C)(C)O)O
• InChI: InChI=1S/C48H47N13O10S6/c1-8-23(36(65)49-12-19(3)62)51-37(66)27-15-74-45(56-27)31-18-75-44(58-31)25-11-10-22-34(50-25)26-13-76-46(53-26)33(21(5)64)60-39(68)29-17-77-47(57-29)35(48(6,7)71)61-40(69)30-16-73-43(55-30)24(9-2)52-41(70)32(20(4)63)59-38(67)28-14-72-42(22)54-28/h8-11,13-18,20-21,32-33,35,63-64,71H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b23-8-,24-9-/t20-,21+,32+,33-,35-/m1/s1
• InChI Key: QFPBQHRZGAWLEX-ZTJBVRSNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₄₇N₁₃O₁₀S₆
• Molecular Weight: 1158.40 g/mol
• Exact Mass: 1157.18931179 g/mol
• Topological Polar Surface Area (TPSA): 533.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 8.87
• H-Bond Acceptor: 23
• H-Bond Donor: 9
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8834	88.34%
Caco-2	-	0.8566	85.66%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6839	68.39%
OATP2B1 inhibitior	-	0.7168	71.68%
OATP1B1 inhibitior	+	0.8282	82.82%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9569	95.69%
P-glycoprotein inhibitior	+	0.7452	74.52%
P-glycoprotein substrate	+	0.7576	75.76%
CYP3A4 substrate	+	0.7067	70.67%
CYP2C9 substrate	-	0.6018	60.18%
CYP2D6 substrate	-	0.8750	87.50%
CYP3A4 inhibition	-	0.9009	90.09%
CYP2C9 inhibition	-	0.6454	64.54%
CYP2C19 inhibition	-	0.5878	58.78%
CYP2D6 inhibition	-	0.9172	91.72%
CYP1A2 inhibition	-	0.6708	67.08%
CYP2C8 inhibition	+	0.8321	83.21%
CYP inhibitory promiscuity	-	0.5143	51.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6207	62.07%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.7728	77.28%
Skin corrosion	-	0.9229	92.29%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7207	72.07%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7980	79.80%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7990	79.90%
Acute Oral Toxicity (c)	III	0.5853	58.53%
Estrogen receptor binding	+	0.7260	72.60%
Androgen receptor binding	+	0.7481	74.81%
Thyroid receptor binding	+	0.6951	69.51%
Glucocorticoid receptor binding	+	0.7342	73.42%
Aromatase binding	+	0.7024	70.24%
PPAR gamma	+	0.7887	78.87%
Honey bee toxicity	-	0.6877	68.77%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.8690	86.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.32%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.88%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.56%	86.33%
CHEMBL284	P27487	Dipeptidyl peptidase IV	92.05%	95.69%
CHEMBL3401	O75469	Pregnane X receptor	91.40%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.00%	93.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.66%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.44%	91.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.98%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.03%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.88%	97.25%
CHEMBL1811	P34995	Prostanoid EP1 receptor	85.79%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.32%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.64%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.64%	97.21%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.73%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.07%	94.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.30%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.15%	93.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.77%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163190465
• LOTUS: LTS0229337
• wikiData: Q105219701