Diosquinone

Details

• Internal ID: 2e596157-a931-4b65-8c9f-f4b3d9af3636
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
• SMILES (Canonical): CC1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)C(=O)C5C(C4=O)O5)O
• SMILES (Isomeric): CC1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)C(=O)C5C(C4=O)O5)O
• InChI: InChI=1S/C22H14O7/c1-7-3-9-15(12(23)4-7)13(24)6-11(17(9)25)14-8(2)5-10-16(19(14)27)20(28)22-21(29-22)18(10)26/h3-6,21-23,27H,1-2H3
• InChI Key: AVBFKEHAFCGOKT-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₄O₇
• Molecular Weight: 390.30 g/mol
• Exact Mass: 390.07395278 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 3.30

Synonyms

• 50886-69-6
• NSC342731
• Batacanone
• 4-(1,4-Dihydro-5-hydroxy-7-methyl-1,4-dioxo-2-naphthalenyl)-1a,7a-dihydro-3-hydroxy-5-methylnaphth(2,3-b)oxirene-2,7-dione
• NSC 342731
• DIOSQUINONE & BATACANONE
• CHEMBL1984064
• DTXSID00965125
• NSC-342731
• 3-Hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
• NCI60_003044
• 3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
• 3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxo-2-naphthyl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
• Naphth(2,3-b)oxirene-2,7-dione, 4-(1,4-dihydro-5-hydroxy-7-methyl-1,4-dioxo-2-naphthalenyl)-1a,7a-dihydro-3-hydroxy-5-methyl-

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
CHEMBL1951	P21397	Monoamine oxidase A	98.96%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.47%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.19%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.84%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.56%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.79%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	90.93%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.61%	99.15%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.11%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.94%	94.00%
CHEMBL4530	P00488	Coagulation factor XIII	83.84%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.33%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.21%	96.21%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.55%	93.03%

Plants that contains it

• Diospyros batocana
• Diospyros chamaethamnus
• Diospyros mafiensis
• Diospyros mespiliformis
• Diospyros tricolor
• Diospyros verrucosa

Cross-Links

• PubChem: 122720
• LOTUS: LTS0160072
• wikiData: Q82947305