3,6,7,9-tetrahydroxyspiro[3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4,4'-cyclohexa-2,5-diene]-1'-one

Details

• Internal ID: 44fd30f0-7882-47fe-a353-e031baa37985
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 3,6,7,9-tetrahydroxyspiro[3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4,4'-cyclohexa-2,5-diene]-1'-one
• SMILES (Canonical): C1C(C2C(O1)C(C3=CC(=C(C=C3C24C=CC(=O)C=C4)O)O)O)O
• SMILES (Isomeric): C1C(C2C(O1)C(C3=CC(=C(C=C3C24C=CC(=O)C=C4)O)O)O)O
• InChI: InChI=1S/C17H16O6/c18-8-1-3-17(4-2-8)10-6-12(20)11(19)5-9(10)15(22)16-14(17)13(21)7-23-16/h1-6,13-16,19-22H,7H2
• InChI Key: OUVOMGWEXGEQMR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₆
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.09468823 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.10

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	99.19%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.25%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.72%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.63%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.72%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.18%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.65%	100.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.56%	91.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.88%	94.45%
CHEMBL2581	P07339	Cathepsin D	83.82%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.42%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.96%	99.23%

Plants that contains it

• Athrotaxis selaginoides

Cross-Links

• PubChem: 5247588
• LOTUS: LTS0125748
• wikiData: Q105200465