7-Hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one

Details

• Internal ID: eca02362-a150-46df-9352-025941ee79ea
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 7-hydroxy-1a-(3-methylbut-2-enyl)-7,7a-dihydronaphtho[2,3-b]oxiren-2-one
• SMILES (Canonical): CC(=CCC12C(O1)C(C3=CC=CC=C3C2=O)O)C
• SMILES (Isomeric): CC(=CCC12C(O1)C(C3=CC=CC=C3C2=O)O)C
• InChI: InChI=1S/C15H16O3/c1-9(2)7-8-15-13(17)11-6-4-3-5-10(11)12(16)14(15)18-15/h3-7,12,14,16H,8H2,1-2H3
• InChI Key: XOJSFUHFZHGNKT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 2.20

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.09%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.02%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.48%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.69%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.83%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.74%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.23%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.04%	82.69%

Plants that contains it

• Avicennia marina

Cross-Links

• PubChem: 73316553
• LOTUS: LTS0219328
• wikiData: Q105337777