Ugonin O

Details

• Internal ID: 58fd3d8f-8aae-4e93-adbf-b01b51c814f4
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: (4R,9S)-17,19,21-trihydroxy-5,5,9-trimethyl-10,15,24-trioxahexacyclo[12.11.0.02,11.04,9.016,25.018,23]pentacosa-1(25),2(11),7,13,16,18,20,22-octaen-12-one
• SMILES (Canonical): CC1(CC=CC2(C1CC3=C(O2)C(=O)C=C4C3=C5C(=C(C6=C(C=C(C=C6O5)O)O)O)O4)C)C
• SMILES (Isomeric): C[C@]12C=CCC([C@H]1CC3=C(O2)C(=O)C=C4C3=C5C(=C(C6=C(C=C(C=C6O5)O)O)O)O4)(C)C
• InChI: InChI=1S/C25H22O7/c1-24(2)5-4-6-25(3)17(24)9-12-18-16(10-14(28)21(12)32-25)31-23-20(29)19-13(27)7-11(26)8-15(19)30-22(18)23/h4,6-8,10,17,26-27,29H,5,9H2,1-3H3/t17-,25+/m1/s1
• InChI Key: AQJAMTGCKVBGAZ-NSYGIPOTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₂O₇
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.13655304 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 3.30

Synonyms

• CHEMBL550505
• SCHEMBL19665223

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	99.81%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.96%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.82%	94.45%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	92.32%	85.11%
CHEMBL2581	P07339	Cathepsin D	91.50%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.09%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.91%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.77%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.54%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.94%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.51%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.35%	90.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.60%	91.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.21%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.55%	100.00%
CHEMBL217	P14416	Dopamine D2 receptor	83.21%	95.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.11%	92.94%
CHEMBL3194	P02766	Transthyretin	82.71%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.23%	94.42%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.03%	85.00%

Plants that contains it

• Helminthostachys zeylanica

Cross-Links

• PubChem: 135915201
• LOTUS: LTS0188861
• wikiData: Q104916868