Artonol E

Details

• Internal ID: 6617e7e6-39ff-402c-b5bc-ed6bcd39879e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 5,9,14-trihydroxy-11-methoxy-3,3-dimethyl-6-prop-1-en-2-yl-6,7-dihydrochromeno[7,6-c]xanthen-8-one
• SMILES (Canonical): CC(=C)C1CC2=C(C3=C1C(=C4C(=C3O)C=CC(O4)(C)C)O)OC5=CC(=CC(=C5C2=O)O)OC
• SMILES (Isomeric): CC(=C)C1CC2=C(C3=C1C(=C4C(=C3O)C=CC(O4)(C)C)O)OC5=CC(=CC(=C5C2=O)O)OC
• InChI: InChI=1S/C26H24O7/c1-11(2)14-10-15-22(29)19-16(27)8-12(31-5)9-17(19)32-24(15)20-18(14)23(30)25-13(21(20)28)6-7-26(3,4)33-25/h6-9,14,27-28,30H,1,10H2,2-5H3
• InChI Key: CNWSDOLXOOXOCZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₄O₇
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.15220310 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 5.10

Synonyms

• DTXSID901104567
• LMPK12111530
• 186824-61-3
• 6,7-Dihydro-5,9,14-trihydroxy-11-methoxy-3,3-dimethyl-6-(1-methylethenyl)-3H,8H-[1]benzopyrano[7,6-c]xanthen-8-one
• 6,7-Dihydro-5,9,14-trihydroxy-11-methoxy-3,3-dimethyl-6-(1-methylethenyl)-3H,8H-pyrano[3',2':4,5]benzo[1,2-c]xanthen-8-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	99.93%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.72%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.01%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.12%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.28%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.91%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.84%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.83%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.10%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	88.48%	91.19%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.45%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.42%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.25%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.07%	99.23%
CHEMBL4208	P20618	Proteasome component C5	86.92%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.85%	97.09%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	86.83%	80.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.17%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.39%	99.17%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.83%	85.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.47%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.07%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.82%	94.42%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.78%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	82.06%	94.73%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.86%	97.33%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	81.13%	90.48%
CHEMBL2535	P11166	Glucose transporter	80.52%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.20%	97.14%

Plants that contains it

• Artocarpus altilis

Cross-Links

• PubChem: 10575445
• LOTUS: LTS0069225
• wikiData: Q104966400