Artonin J

Details

• Internal ID: 1ef8bb44-8d79-4f3d-91dc-87d8d6e4771a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 6,8,17,19-tetrahydroxy-14,14-dimethyl-18-(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one
• SMILES (Canonical): CC(=CCC1=C(C2=C3C(CC4=C2OC5=CC(=CC(=C5C4=O)O)O)C(OC3=C1O)(C)C)O)C
• SMILES (Isomeric): CC(=CCC1=C(C2=C3C(CC4=C2OC5=CC(=CC(=C5C4=O)O)O)C(OC3=C1O)(C)C)O)C
• InChI: InChI=1S/C25H24O7/c1-10(2)5-6-12-20(28)19-17-14(25(3,4)32-24(17)22(12)30)9-13-21(29)18-15(27)7-11(26)8-16(18)31-23(13)19/h5,7-8,14,26-28,30H,6,9H2,1-4H3
• InChI Key: WQIPFMCXBWXUAV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₇
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.15220310 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 4.70

Synonyms

• CHEMBL4165611
• CHEBI:169875
• DTXSID301318691
• LMPK12111522
• 148719-51-1
• 6,8,17,19-tetrahydroxy-14,14-dimethyl-18-(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one

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	99.86%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.23%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.05%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.19%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.16%	89.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.25%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	89.87%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.75%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.40%	95.56%
CHEMBL3038469	P24941	CDK2/Cyclin A	87.18%	91.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.93%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.98%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.97%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	83.80%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.90%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.00%	86.33%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.70%	85.11%

Plants that contains it

• Artocarpus heterophyllus
• Artocarpus teysmannii

Cross-Links

• PubChem: 44258663
• LOTUS: LTS0158524
• wikiData: Q105310745