[6-[[(4Z,6Z,10Z,14Z,16Z)-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: 017d95e4-8a65-40bf-9d7d-6aac56601005
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [6-[[(4Z,6Z,10Z,14Z,16Z)-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/b16-15-,25-19-,26-22-,27-21-,31-17-
• InChI Key: ZQYKLFIXKFUDPN-JCXAYPELSA-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

Synonyms

• [6-[[(4Z,6Z,10Z,14Z,16Z)-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

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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: 139587536
• LOTUS: LTS0074552
• wikiData: Q77568644