Uprolide E acetate

Details

• Internal ID: dab4b3fc-af06-4b02-9396-4d6818c00f1f
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [(1S,2R,4S,8R,9R,10S,15S)-2-hydroxy-1,10-dimethyl-5,14-dimethylidene-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadecan-9-yl] acetate
• SMILES (Canonical): CC1CCCC(=C)C2CCC(O2)(C(CC3C(C1OC(=O)C)OC(=O)C3=C)O)C
• SMILES (Isomeric): C[C@H]1CCCC(=C)[C@@H]2CC[C@](O2)([C@@H](C[C@@H]3[C@H]([C@@H]1OC(=O)C)OC(=O)C3=C)O)C
• InChI: InChI=1S/C22H32O6/c1-12-7-6-8-13(2)19(26-15(4)23)20-16(14(3)21(25)27-20)11-18(24)22(5)10-9-17(12)28-22/h13,16-20,24H,1,3,6-11H2,2,4-5H3/t13-,16-,17-,18+,19+,20+,22-/m0/s1
• InChI Key: WUFJYPLWWXQZJB-GCGYEZPTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₆
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.21988874 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.90

Synonyms

• CHEMBL517478

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	97.82%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.16%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.68%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.40%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.80%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.19%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.72%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.66%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.86%	91.19%
CHEMBL2581	P07339	Cathepsin D	84.59%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.53%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.30%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.20%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.94%	91.49%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.19%	92.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.12%	93.04%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.53%	91.07%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.50%	93.03%
CHEMBL5255	O00206	Toll-like receptor 4	81.37%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.77%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.67%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10318356
• LOTUS: LTS0045482
• wikiData: Q105313016