[6-[[17-[[5-[2-(3,5-Dichloro-2-ethyl-4,6-dihydroxyphenyl)-1-hydroxy-2-oxoethyl]-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ethyl-12-hydroxy-2-(1-hydroxyethyl)-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-3,5-dihydroxy-2,2-dimethyloxan-4-yl] 2-methylpropanoate

Details

• Internal ID: f079be0f-1c51-4ff2-80e4-726b7960708d
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [6-[[17-[[5-[2-(3,5-dichloro-2-ethyl-4,6-dihydroxyphenyl)-1-hydroxy-2-oxoethyl]-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ethyl-12-hydroxy-2-(1-hydroxyethyl)-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-3,5-dihydroxy-2,2-dimethyloxan-4-yl] 2-methylpropanoate
• InChI: InChI=1S/C53H76Cl2O18/c1-13-30-22-26(6)33(57)18-16-15-17-31(23-68-52-47(67-12)42(61)35(29(9)69-52)40(59)41(60)36-32(14-2)37(54)43(62)38(55)39(36)58)50(66)70-34(28(8)56)20-19-25(5)21-27(7)45(30)72-51-44(63)46(71-49(65)24(3)4)48(64)53(10,11)73-51/h15-17,19,21-22,24,28-30,33-35,40,42,44-48,51-52,56-59,61-64H,13-14,18,20,23H2,1-12H3
• InChI Key: ZQYKLFIXKFUDPN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₇₆Cl₂O₁₈
• Molecular Weight: 1072.10 g/mol
• Exact Mass: 1070.4408710 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.87
• H-Bond Acceptor: 18
• H-Bond Donor: 8
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9501	95.01%
Caco-2	-	0.8614	86.14%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7063	70.63%
OATP2B1 inhibitior	-	0.8629	86.29%
OATP1B1 inhibitior	+	0.7900	79.00%
OATP1B3 inhibitior	+	0.8858	88.58%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9698	96.98%
P-glycoprotein inhibitior	+	0.7439	74.39%
P-glycoprotein substrate	+	0.8146	81.46%
CYP3A4 substrate	+	0.7527	75.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8879	88.79%
CYP3A4 inhibition	-	0.8835	88.35%
CYP2C9 inhibition	-	0.6285	62.85%
CYP2C19 inhibition	-	0.6415	64.15%
CYP2D6 inhibition	-	0.8812	88.12%
CYP1A2 inhibition	-	0.7080	70.80%
CYP2C8 inhibition	+	0.8366	83.66%
CYP inhibitory promiscuity	-	0.5807	58.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8677	86.77%
Carcinogenicity (trinary)	Non-required	0.5682	56.82%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9002	90.02%
Skin irritation	-	0.7457	74.57%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7274	72.74%
Micronuclear	-	0.6508	65.08%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7836	78.36%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8022	80.22%
Acute Oral Toxicity (c)	III	0.5952	59.52%
Estrogen receptor binding	+	0.8060	80.60%
Androgen receptor binding	+	0.7528	75.28%
Thyroid receptor binding	+	0.6420	64.20%
Glucocorticoid receptor binding	+	0.7515	75.15%
Aromatase binding	+	0.6017	60.17%
PPAR gamma	+	0.8167	81.67%
Honey bee toxicity	-	0.6316	63.16%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9847	98.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.70%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.13%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.02%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.76%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.89%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	93.40%	94.73%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	93.02%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.44%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.21%	96.47%
CHEMBL230	P35354	Cyclooxygenase-2	91.11%	89.63%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.73%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.60%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	90.08%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.99%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.95%	92.88%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.36%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.69%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.64%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.58%	89.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.97%	90.93%
CHEMBL5255	O00206	Toll-like receptor 4	84.45%	92.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.34%	96.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.31%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.63%	90.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.02%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.79%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162872348
• LOTUS: LTS0229348
• wikiData: Q104202706