Euglobal IIb

Details

• Internal ID: 875561f7-3309-472f-9b9a-85fc73d6188c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 5,7-dihydroxy-4-(2-methylpropyl)-6'-propan-2-ylspiro[3,4-dihydrochromene-2,3'-cyclohexene]-6,8-dicarbaldehyde
• SMILES (Canonical): CC(C)CC1CC2(CCC(C=C2)C(C)C)OC3=C(C(=C(C(=C13)O)C=O)O)C=O
• SMILES (Isomeric): CC(C)CC1CC2(CCC(C=C2)C(C)C)OC3=C(C(=C(C(=C13)O)C=O)O)C=O
• InChI: InChI=1S/C23H30O5/c1-13(2)9-16-10-23(7-5-15(6-8-23)14(3)4)28-22-18(12-25)20(26)17(11-24)21(27)19(16)22/h5,7,11-16,26-27H,6,8-10H2,1-4H3
• InChI Key: IGHWKBGONDMTMG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₅
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.20932405 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 5.70

Synonyms

• SCHEMBL95706
• CHEBI:175085
• DTXSID701317914
• 77794-61-7
• 5,7-dihydroxy-4-(2-methylpropyl)-4'-(propan-2-yl)-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-2'-ene-6,8-dicarbaldehyde
• 5,7-dihydroxy-4-(2-methylpropyl)-6'-propan-2-ylspiro[3,4-dihydrochromene-2,3'-cyclohexene]-6,8-dicarbaldehyde

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.05%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.26%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.43%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	89.47%	98.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.41%	97.25%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	88.25%	89.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.33%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.93%	97.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.41%	83.10%
CHEMBL226	P30542	Adenosine A1 receptor	84.66%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.52%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.91%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.71%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.67%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.92%	94.45%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.87%	95.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.60%	95.89%

Plants that contains it

• Eucalyptus globulus

Cross-Links

• PubChem: 10385496
• LOTUS: LTS0068209
• wikiData: Q105112649