4-(4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-3-buten-2-one

Details

• Internal ID: 66f38c79-547e-4e88-8717-ca894f18cf40
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one
• SMILES (Canonical): CC(=O)C=CC12C(CC(CC1(O2)C)O)(C)C
• SMILES (Isomeric): CC(=O)C=CC12C(CC(CC1(O2)C)O)(C)C
• InChI: InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3
• InChI Key: VYKLRWGPNUVKNC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14124450 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 1.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.84%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.44%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.76%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.45%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.18%	96.77%
CHEMBL221	P23219	Cyclooxygenase-1	80.05%	90.17%

Plants that contains it

• Acanthosyris paulo-alvinii
• Arabidopsis thaliana
• Artemisia ludoviciana
• Brachystemma calycinum
• Cardamine komarovii
• Cestrum parqui
• Helianthus annuus
• Jacobaea erucifolia subsp. argunensis
• Physalis minima
• Piper sarmentosum
• Saussurea medusa
• Senecio vulgaris
• Tectona grandis
• Tridax procumbens
• Viburnum dilatatum

Cross-Links

• PubChem: 181574
• LOTUS: LTS0273299
• wikiData: Q105299049