gerontoxanthone B

Details

• Internal ID: a0ef2c2f-5a94-4237-83c4-11f3b1bb0d7d
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: 7,9,12-trihydroxy-2,2-dimethyl-8-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one
• SMILES (Canonical): CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=C(C(=C4)O)C(C)(C)C=C)O)C
• SMILES (Isomeric): CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=C(C(=C4)O)C(C)(C)C=C)O)C
• InChI: InChI=1S/C23H22O6/c1-6-22(2,3)16-13(24)10-14-15(18(16)26)17(25)12-9-11-7-8-23(4,5)29-20(11)19(27)21(12)28-14/h6-10,24,26-27H,1H2,2-5H3
• InChI Key: LGFMLQQVQWNWFN-UHFFFAOYSA-N
• Popularity: 3 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): 96.20 Ų
• XlogP: 5.30

Synonyms

• CHEMBL478938
• BDBM50067590
• 7,9,12-trihydroxy-2,2-dimethyl-8-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one

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	1700 nM; 2000 nM	EC50; EC50	PMID: 25838141; PMID: 25838141

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.14%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.97%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.84%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.80%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.43%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.97%	98.95%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	88.61%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	88.26%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.19%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.27%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.58%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.64%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.15%	94.42%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.15%	90.93%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.61%	100.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.51%	80.00%

Plants that contains it

• Maclura cochinchinensis

Cross-Links

• PubChem: 14259057
• NPASS: NPC234644
• ChEMBL: CHEMBL478938
• LOTUS: LTS0022346
• wikiData: Q105151327