decaspirone A

Details

• Internal ID: a31c11f6-6ed6-4e0c-9adc-26ad6648b273
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (4'aS,5'R,8'S,8'aS)-5',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
• SMILES (Canonical): C1=CC2=C3C(=C1)OC4(C=CC(=O)C5C4C(C=CC5O)O)OC3=CC=C2
• SMILES (Isomeric): C1=CC2=C3C(=C1)OC4(C=CC(=O)[C@H]5[C@H]4[C@@H](C=C[C@@H]5O)O)OC3=CC=C2
• InChI: InChI=1S/C20H16O5/c21-12-7-8-14(23)19-18(12)13(22)9-10-20(19)24-15-5-1-3-11-4-2-6-16(25-20)17(11)15/h1-10,12,14,18-19,21,23H/t12-,14+,18-,19+/m0/s1
• InChI Key: LLKZNSIXLPVPBZ-JUUKFZBDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₅
• Molecular Weight: 336.30 g/mol
• Exact Mass: 336.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.90

Synonyms

• CHEMBL465749

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	97.34%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.37%	99.23%
CHEMBL2581	P07339	Cathepsin D	89.97%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.94%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.34%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.31%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.59%	91.49%
CHEMBL230	P35354	Cyclooxygenase-2	82.89%	89.63%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.58%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.84%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	80.99%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16099371
• LOTUS: LTS0185760
• wikiData: Q77559130