Samholide E

Details

• Internal ID: 4839374b-a417-42d1-9025-076c1d83719a
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [(2R,3S,4R,5S)-4,5-dimethoxy-2-[[(1R,3S,5E,7E,11S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,35R,37S,38S,39S,41S)-13,15,35,37-tetrahydroxy-25-[(2R,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy]oxan-3-yl] (2R)-2,3-dihydroxypropanoate
• InChI: InChI=1S/C93H156O31/c1-52-25-31-70(120-92-87(104)88(112-17)81(110-15)50-114-92)43-64-21-19-23-66(118-64)47-77(108-13)58(7)74(97)39-62(95)42-80(61(10)86(103)55(4)30-34-69-46-73(107-12)38-57(6)117-69)123-84(101)36-28-53(2)26-32-71(121-93-90(124-91(105)76(99)49-94)89(113-18)82(111-16)51-115-93)44-65-22-20-24-67(119-65)48-78(109-14)59(8)75(98)40-63(96)41-79(122-83(100)35-27-52)60(9)85(102)54(3)29-33-68-45-72(106-11)37-56(5)116-68/h19-22,25-28,35-36,54-82,85-90,92-99,102-104H,23-24,29-34,37-51H2,1-18H3/b35-27+,36-28+,52-25+,53-26+/t54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74-,75-,76+,77-,78-,79-,80-,81-,82-,85-,86-,87-,88+,89+,90-,92+,93+/m0/s1
• InChI Key: PJILNYZHCHGJIN-BGEIPISBSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₃H₁₅₆O₃₁
• Molecular Weight: 1770.20 g/mol
• Exact Mass: 1769.0630582 g/mol
• Topological Polar Surface Area (TPSA): 409.00 Ų
• XlogP: 8.00

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.64%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.56%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	93.19%	91.07%
CHEMBL2581	P07339	Cathepsin D	89.23%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.12%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.77%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.65%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.53%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.43%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	85.31%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	85.28%	97.79%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.63%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.45%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.07%	98.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.04%	94.80%
CHEMBL5255	O00206	Toll-like receptor 4	82.89%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.84%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.43%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.15%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.91%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.24%	97.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.93%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.62%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591437
• LOTUS: LTS0082546
• wikiData: Q104203114