Paeciloquinone E

Details

• Internal ID: e13062e5-0385-485c-a611-6e8d11c3873b
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: (1S,17S)-3,7,9-trihydroxy-17-methyl-16,18-dioxapentacyclo[15.2.2.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
• SMILES (Canonical): CC12CCC(CO1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O
• SMILES (Isomeric): C[C@]12CC[C@H](CO1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O
• InChI: InChI=1S/C20H16O7/c1-20-3-2-8(7-26-20)14-13(27-20)6-11-16(18(14)24)19(25)15-10(17(11)23)4-9(21)5-12(15)22/h4-6,8,21-22,24H,2-3,7H2,1H3/t8-,20+/m1/s1
• InChI Key: VDUWMFOCSYSODX-SQFXPLBJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₇
• Molecular Weight: 368.30 g/mol
• Exact Mass: 368.08960285 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 2.80

Synonyms

There are no found synonyms.

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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	99.71%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.43%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.27%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.85%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.51%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.59%	96.09%
CHEMBL4208	P20618	Proteasome component C5	92.61%	90.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.22%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.33%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.13%	94.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.17%	93.40%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.73%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.42%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.99%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.43%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.39%	90.71%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.94%	85.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.42%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.28%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.15%	97.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.11%	96.12%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.65%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	80.62%	91.19%

Plants that contains it

• Amentotaxus formosana

Cross-Links

• PubChem: 10429091
• LOTUS: LTS0227567
• wikiData: Q105146832