Heliannuol C

Details

• Internal ID: 1b64daf4-84ef-4071-ad40-634d02b3520b
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: 5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol
• SMILES (Canonical): CC1=CC2=C(C=C1O)C(CC(C(O2)(C)C)O)C=C
• SMILES (Isomeric): CC1=CC2=C(C=C1O)C(CC(C(O2)(C)C)O)C=C
• InChI: InChI=1S/C15H20O3/c1-5-10-7-14(17)15(3,4)18-13-6-9(2)12(16)8-11(10)13/h5-6,8,10,14,16-17H,1,7H2,2-4H3
• InChI Key: DYXGWEYZDXILMS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.90

Synonyms

• (-)-Heliannuol C
• CHEBI:138769

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	99.10%	91.11%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	90.27%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.31%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.95%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.31%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.72%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.58%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	84.93%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.56%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.09%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.72%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.31%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.36%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.02%	86.33%
CHEMBL4530	P00488	Coagulation factor XIII	80.37%	96.00%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 131751670
• LOTUS: LTS0080555
• wikiData: Q104403109