[3-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-4-ethyl-5-methyloxolan-2-yl] 4-[10-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate

Details

• Internal ID: a5c7d451-d652-4c1b-bb79-321e3061570a
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-ethyl-5-methyloxolan-2-yl] 4-[10-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-hydroxy-2-methylpentanoate
• SMILES (Canonical): CCC1C(OC(C1OC2CC(C(C(O2)C)O)O)OC(=O)C(C)C(C(C)C3C(C=CC=CC(=O)OC(C(C=CC=CC(=O)O3)C)C(C)C(C(C)C4(CC(C(C(O4)C)CC)OC5CC(C(C(O5)C)O)O)O)O)C)O)C
• SMILES (Isomeric): CCC1C(OC(C1OC2CC(C(C(O2)C)O)O)OC(=O)C(C)C(C(C)C3C(C=CC=CC(=O)OC(C(C=CC=CC(=O)O3)C)C(C)C(C(C)C4(CC(C(C(O4)C)CC)OC5CC(C(C(O5)C)O)O)O)O)C)O)C
• InChI: InChI=1S/C54H86O19/c1-13-36-33(10)73-54(64,25-40(36)68-43-23-38(55)47(61)34(11)65-43)31(8)46(60)29(6)50-27(4)20-16-18-21-41(57)69-49(26(3)19-15-17-22-42(58)70-50)28(5)45(59)30(7)52(63)72-53-51(37(14-2)32(9)67-53)71-44-24-39(56)48(62)35(12)66-44/h15-22,26-40,43-51,53,55-56,59-62,64H,13-14,23-25H2,1-12H3
• InChI Key: WHGMZPUQBXTMDL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₁₉
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1038.57633051 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 6.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.98%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.45%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.37%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.82%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.69%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	91.68%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.08%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.78%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.75%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	90.73%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	88.01%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.77%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.99%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.92%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.52%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.42%	95.89%
CHEMBL1871	P10275	Androgen Receptor	84.36%	96.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.27%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.27%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.26%	91.07%
CHEMBL4208	P20618	Proteasome component C5	83.18%	90.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.88%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.48%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.27%	86.33%
CHEMBL259	P32245	Melanocortin receptor 4	82.27%	95.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.65%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.53%	89.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.23%	99.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.56%	98.05%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.37%	97.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73815881
• LOTUS: LTS0120955
• wikiData: Q104200222