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-[(2R)-2-hydroxypropyl]iminobut-2-en-2-yl]-1,3-thiazole-4-carboximidic acid

Details

• Internal ID: 35c24c11-6b30-4720-915c-f30d045093e0
• 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-[(2R)-2-hydroxypropyl]iminobut-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(C)O)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(=NC[C@@H](C)O)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/C48H49N13O10S6/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/h8-11,13-21,32-33,35,62-64,71H,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-/t19-,20-,21+,32+,33-,35-/m1/s1
• InChI Key: FEORQDDAQBRWPT-HCFKKRIUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₄₉N₁₃O₁₀S₆
• Molecular Weight: 1160.40 g/mol
• Exact Mass: 1159.20496185 g/mol
• Topological Polar Surface Area (TPSA): 536.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 8.66
• H-Bond Acceptor: 23
• H-Bond Donor: 10
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8904	89.04%
Caco-2	-	0.8570	85.70%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6308	63.08%
OATP2B1 inhibitior	-	0.5751	57.51%
OATP1B1 inhibitior	+	0.8228	82.28%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9298	92.98%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	+	0.7508	75.08%
CYP3A4 substrate	+	0.7018	70.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8799	87.99%
CYP3A4 inhibition	-	0.9098	90.98%
CYP2C9 inhibition	-	0.6899	68.99%
CYP2C19 inhibition	-	0.6065	60.65%
CYP2D6 inhibition	-	0.9074	90.74%
CYP1A2 inhibition	-	0.6711	67.11%
CYP2C8 inhibition	+	0.8361	83.61%
CYP inhibitory promiscuity	-	0.5095	50.95%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6004	60.04%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.7696	76.96%
Skin corrosion	-	0.9186	91.86%
Ames mutagenesis	+	0.5146	51.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7329	73.29%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7991	79.91%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8020	80.20%
Acute Oral Toxicity (c)	III	0.5908	59.08%
Estrogen receptor binding	+	0.7434	74.34%
Androgen receptor binding	+	0.7507	75.07%
Thyroid receptor binding	+	0.7033	70.33%
Glucocorticoid receptor binding	+	0.7363	73.63%
Aromatase binding	+	0.6941	69.41%
PPAR gamma	+	0.7831	78.31%
Honey bee toxicity	-	0.6994	69.94%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.7852	78.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.95%	96.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	93.19%	95.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.99%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.36%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	92.17%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.98%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.31%	91.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.86%	96.90%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.39%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.79%	94.62%
CHEMBL3891	P07384	Calpain 1	85.04%	93.04%
CHEMBL1811	P34995	Prostanoid EP1 receptor	82.87%	95.71%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.23%	97.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.86%	95.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.14%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.71%	90.71%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.35%	96.67%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.22%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163193752
• LOTUS: LTS0233132
• wikiData: Q104994095