CID 6441218

Details

• Internal ID: ef368c49-5f05-46ae-8e48-d2a781da37d6
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
• IUPAC Name: [(3'R,4S,5'R,6S,6'S,8R,10E,13S,14E,16E,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13,22-tetramethyl-12-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylpropanoate
• SMILES (Canonical): CC=C(C)C1C(C(C(C2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC(=O)C(C)C)C)O)OC(=O)C(C)C)C
• SMILES (Isomeric): C/C=C(\C)/[C@@H]1[C@H](C([C@H]([C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4(C(C=C([C@H]5O)C)C(=O)O3)O)C)OC(=O)C(C)C)\C)O)OC(=O)C(C)C)C
• InChI: InChI=1S/C42H60O12/c1-11-23(6)34-27(10)35(52-39(46)22(4)5)36(44)41(54-34)19-30-18-29(53-41)16-15-25(8)33(51-38(45)21(2)3)24(7)13-12-14-28-20-49-37-32(43)26(9)17-31(40(47)50-30)42(28,37)48/h11-15,17,21-22,24,27,29-37,43-44,48H,16,18-20H2,1-10H3/b13-12+,23-11+,25-15+,28-14+/t24-,27+,29+,30-,31?,32+,33?,34+,35?,36+,37+,41-,42+/m0/s1
• InChI Key: ZTHCHEYYZNTCSW-DRPUZNPESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₀O₁₂
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.40847734 g/mol
• Topological Polar Surface Area (TPSA): 167.00 Ų
• XlogP: 4.40

Synonyms

• [(3'R,4S,5'R,6S,6'S,8R,10E,13S,14E,16E,20R,21R,24S)-6'-[(E)-But-2-en-2-yl]-3',21,24-trihydroxy-5',11,13,22-tetramethyl-12-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylpropanoate
• UK 80694
• UK-80694
• Milbemycin B, 5-O-demethyl-28-deoxy-6,28-epoxy-22-hydroxy-13,23-bis(2-methyl-1-oxopropoxy)-25-(1-methyl-1-propenyl)-, (6R,13R,22R,23S,25S)-

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	96.25%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.22%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.92%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	91.25%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.36%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.15%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	88.98%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.87%	89.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.90%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.69%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.20%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.03%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.80%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.17%	97.21%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	85.18%	97.53%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.86%	94.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.59%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.24%	93.40%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.65%	91.07%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.08%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	82.52%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.80%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6441218
• LOTUS: LTS0208478
• wikiData: Q105382918