Avermectin A1b

Details

• Internal ID: 67421b4b-cb29-4133-9a6b-f5635ad05c34
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-24'-hydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
• SMILES (Canonical): CC1C=CC=C2COC3C2(C(C=C(C3OC)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O
• SMILES (Isomeric): C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O
• InChI: InChI=1S/C48H72O14/c1-25(2)41-28(5)17-18-47(62-41)23-34-20-33(61-47)16-15-27(4)42(59-39-22-37(53-10)44(31(8)57-39)60-38-21-36(52-9)40(49)30(7)56-38)26(3)13-12-14-32-24-55-45-43(54-11)29(6)19-35(46(50)58-34)48(32,45)51/h12-15,17-19,25-26,28,30-31,33-45,49,51H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47+,48+/m0/s1
• InChI Key: MNRHCELBXZARFX-OVBDMLLUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₂O₁₄
• Molecular Weight: 873.10 g/mol
• Exact Mass: 872.49220697 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: 4.00

Synonyms

• 65195-52-0
• SCHEMBL1681177
• CHEBI:29525
• DTXSID401317165
• LMPK04000021
• Q27110119
• (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-24'-hydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

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
CHEMBL4040	P28482	MAP kinase ERK2	99.52%	83.82%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.97%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.84%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.37%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.80%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.61%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.37%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.15%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.77%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	88.35%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.79%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.52%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.28%	97.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.85%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.70%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.23%	91.07%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.68%	96.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.45%	96.00%
CHEMBL2581	P07339	Cathepsin D	85.09%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.65%	95.89%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	82.65%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.69%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.55%	97.21%
CHEMBL1871	P10275	Androgen Receptor	81.38%	96.43%
CHEMBL226	P30542	Adenosine A1 receptor	80.57%	95.93%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.31%	97.28%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.23%	92.78%

Plants that contains it

• Amelanchier bartramiana
• Aronia melanocarpa
• Camellia polyodonta
• Cornus suecica
• Cotinus coggygria
• Daucus carota
• Malus sylvestris
• Vaccinium angustifolium
• Vaccinium corymbosum
• Vaccinium japonicum
• Vaccinium myrtillus
• Vaccinium uliginosum
• Visnea mocanera

Cross-Links

• PubChem: 9940924
• LOTUS: LTS0127795
• wikiData: Q27139673