Asperunguisone B

Details

• Internal ID: 74c9e276-ab03-41ec-b343-a6633d83ebf0
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: (2R,3R)-3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one
• SMILES (Canonical): CC1C(=O)C2=C(C(=C(C=C2C1(C)O)O)C)O
• SMILES (Isomeric): C[C@H]1C(=O)C2=C(C(=C(C=C2[C@]1(C)O)O)C)O
• InChI: InChI=1S/C12H14O4/c1-5-8(13)4-7-9(10(5)14)11(15)6(2)12(7,3)16/h4,6,13-14,16H,1-3H3/t6-,12+/m0/s1
• InChI Key: NSPXHQZWUDTFPI-PWCHPLFNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.02%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.83%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	87.24%	91.49%
CHEMBL1937	Q92769	Histone deacetylase 2	86.50%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.52%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.87%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.59%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.90%	90.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.70%	85.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.67%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590213
• LOTUS: LTS0049579
• wikiData: Q105185197