(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2R,4S,5S,6R)-4,5,6-trihydroxyoxan-2-yl]oxyoxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

Details

• Internal ID: 1583c4bb-b997-48a3-a0af-7ef3b2c28db5
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2R,4S,5S,6R)-4,5,6-trihydroxyoxan-2-yl]oxyoxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
• InChI: InChI=1S/C53H86O19/c1-12-35-32(9)71-52(63,24-39(35)66-43-22-37(54)47(60)34(11)65-43)30(7)45(58)28(5)49-26(3)18-14-16-21-42(57)69-50(27(4)19-15-17-20-41(56)68-49)29(6)46(59)31(8)53(64)25-40(36(13-2)33(10)72-53)67-44-23-38(55)48(61)51(62)70-44/h14-21,26-40,43-51,54-55,58-64H,12-13,22-25H2,1-11H3/b18-14+,19-15+,20-17+,21-16+/t26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36+,37-,38-,39+,40+,43-,44+,45+,46+,47+,48-,49-,50-,51+,52+,53+/m0/s1
• InChI Key: TZMWRTQNAJEWQO-GDBVNOLTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₁₉
• Molecular Weight: 1027.20 g/mol
• Exact Mass: 1026.57633051 g/mol
• Topological Polar Surface Area (TPSA): 290.00 Ų
• XlogP: 6.10

Synonyms

There are no found synonyms.

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	98.48%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.84%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.25%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.13%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.30%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.00%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.87%	94.45%
CHEMBL1871	P10275	Androgen Receptor	87.19%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.15%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.92%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.71%	97.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.55%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.56%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.56%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.84%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.67%	96.77%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.88%	98.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.06%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.41%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.59%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.58%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	80.13%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44584071
• LOTUS: LTS0084188
• wikiData: Q105268255