gerontoxanthone A

Details

• Internal ID: 5f07f0a1-710b-4691-8f61-6a1e848b7fc8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: 10,21-dihydroxy-7,8,8,18,18-pentamethyl-2,6,19-trioxapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),3,5(9),10,14,16,20-heptaen-12-one
• SMILES (Canonical): CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C5C(=C4)C=CC(O5)(C)C)O)(C)C
• SMILES (Isomeric): CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C5C(=C4)C=CC(O5)(C)C)O)(C)C
• InChI: InChI=1S/C23H22O6/c1-10-23(4,5)16-14(27-10)9-13-15(18(16)25)17(24)12-8-11-6-7-22(2,3)29-20(11)19(26)21(12)28-13/h6-10,25-26H,1-5H3
• InChI Key: YNHZDINWEJCMRF-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₆
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.14163842 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 5.00

Synonyms

• MLS000697637
• SMR000470964
• CHEMBL517514
• BDBM53426
• cid_11948658
• HMS2269N05

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2055	P10276	Retinoic acid receptor alpha	170 nM; 200 nM; 170 nM	EC50; EC50; EC50	PMID: 25838141; PMID: 25838141; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.62%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.92%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.32%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.27%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	93.71%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.87%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.46%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.43%	98.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.42%	94.42%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.02%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	83.73%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.03%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.58%	86.33%

Plants that contains it

• Maclura cochinchinensis
• Maclura tricuspidata

Cross-Links

• PubChem: 11948658
• NPASS: NPC288813
• ChEMBL: CHEMBL517514
• LOTUS: LTS0253811
• wikiData: Q105350943