euphorbialoid B

Details

• Internal ID: 44914238-dd77-44f3-84b2-71f46c8695c7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-4,15-diacetyloxy-2-benzoyloxy-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxo-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate
• SMILES (Canonical): CC1CC2(C(C1OC(=O)C)C(C3(C(CC4C(C3C(C2=O)(C)O)C4(C)C)OC(=O)C)COC(=O)C5=CN=CC=C5)OC(=O)C6=CC=CC=C6)O
• SMILES (Isomeric): C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H]([C@@]3([C@@H](C[C@H]4[C@@H]([C@H]3[C@](C2=O)(C)O)C4(C)C)OC(=O)C)COC(=O)C5=CN=CC=C5)OC(=O)C6=CC=CC=C6)O
• InChI: InChI=1S/C37H43NO11/c1-19-16-37(45)27(28(19)48-21(3)40)30(49-32(42)22-11-8-7-9-12-22)36(18-46-31(41)23-13-10-14-38-17-23)25(47-20(2)39)15-24-26(34(24,4)5)29(36)35(6,44)33(37)43/h7-14,17,19,24-30,44-45H,15-16,18H2,1-6H3/t19-,24-,25+,26-,27+,28-,29-,30+,35-,36+,37+/m0/s1
• InChI Key: ZBRDJTDBVDPIHK-JHMQMCJESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₃NO₁₁
• Molecular Weight: 677.70 g/mol
• Exact Mass: 677.28361119 g/mol
• Topological Polar Surface Area (TPSA): 176.00 Ų
• XlogP: 3.80

Synonyms

• CHEMBL2030580

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.24%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.85%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.54%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	95.35%	97.79%
CHEMBL2581	P07339	Cathepsin D	95.29%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.51%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.09%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	91.27%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.27%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.44%	82.69%
CHEMBL4040	P28482	MAP kinase ERK2	88.35%	83.82%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.12%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.63%	97.25%
CHEMBL5028	O14672	ADAM10	86.60%	97.50%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.18%	96.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.96%	93.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.82%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.68%	95.56%
CHEMBL2535	P11166	Glucose transporter	81.55%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.51%	95.89%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.44%	96.39%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.28%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.08%	97.09%

Plants that contains it

• Euphorbia prolifera

Cross-Links

• PubChem: 60168053
• LOTUS: LTS0241051
• wikiData: Q105370795