Euphorbiaproliferin E

Details

• Internal ID: 87597324-3adb-4246-90db-a7353392833e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1S,2R,3R,4S,5S,7R,8R,9R,10R,11S,12S,14R,15R)-2,4,12-triacetyloxy-8-benzoyloxy-7-hydroxy-5,9,12-trimethyl-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] benzoate
• SMILES (Canonical): CC1CC2(C(C1OC(=O)C)C(C34COC(C3C5C(CC5(C)OC(=O)C)C(C4=O)OC(=O)C6=CC=CC=C6)(C2OC(=O)C7=CC=CC=C7)C)OC(=O)C)O
• SMILES (Isomeric): C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H]([C@@]34CO[C@]([C@@H]3[C@@H]5[C@@H](C[C@]5(C)OC(=O)C)[C@H](C4=O)OC(=O)C6=CC=CC=C6)([C@@H]2OC(=O)C7=CC=CC=C7)C)OC(=O)C)O
• InChI: InChI=1S/C40H44O13/c1-20-17-40(47)28(29(20)49-21(2)41)33(50-22(3)42)39-19-48-38(6,36(40)52-35(46)25-15-11-8-12-16-25)31(39)27-26(18-37(27,5)53-23(4)43)30(32(39)44)51-34(45)24-13-9-7-10-14-24/h7-16,20,26-31,33,36,47H,17-19H2,1-6H3/t20-,26+,27-,28+,29-,30+,31-,33+,36-,37-,38+,39-,40+/m0/s1
• InChI Key: XUCRDWQKBZSMQZ-KWSBIESESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₄O₁₃
• Molecular Weight: 732.80 g/mol
• Exact Mass: 732.27819145 g/mol
• Topological Polar Surface Area (TPSA): 178.00 Ų
• XlogP: 3.80

Synonyms

• ((1S,2R,3R,4S,5S,7R,8R,9R,10R,11S,12S,14R,15R)-2,4,12-triacetyloxy-8-benzoyloxy-7-hydroxy-5,9,12-trimethyl-16-oxo-18-oxapentacyclo(7.7.2.01,10.03,7.011,14)octadecan-15-yl) benzoate
• [(1S,2R,3R,4S,5S,7R,8R,9R,10R,11S,12S,14R,15R)-2,4,12-triacetyloxy-8-benzoyloxy-7-hydroxy-5,9,12-trimethyl-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] benzoate
• RefChem:139491
• CHEMBL1927834
• CHEBI:69716
• Q27138059

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.39%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.04%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	95.32%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.13%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.54%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.50%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.32%	81.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.66%	97.14%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.21%	83.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.56%	91.07%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.58%	82.69%
CHEMBL5028	O14672	ADAM10	83.77%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.86%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.59%	93.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.39%	89.34%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.09%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.56%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.01%	94.42%

Plants that contains it

• Euphorbia prolifera

Cross-Links

• PubChem: 56601277
• LOTUS: LTS0238379
• wikiData: Q27138059