12,13-Epoxybakuchiol

Details

• Internal ID: 098e9984-af82-4fd3-8841-01531d1e7472
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4-[(1E,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methylpenta-1,4-dienyl]phenol
• SMILES (Canonical): CC1(C(O1)CCC(C)(C=C)C=CC2=CC=C(C=C2)O)C
• SMILES (Isomeric): CC1(C(O1)CC[C@@](C)(C=C)/C=C/C2=CC=C(C=C2)O)C
• InChI: InChI=1S/C18H24O2/c1-5-18(4,13-11-16-17(2,3)20-16)12-10-14-6-8-15(19)9-7-14/h5-10,12,16,19H,1,11,13H2,2-4H3/b12-10+/t16?,18-/m0/s1
• InChI Key: WHJYECILXDIKJA-AVNQGEAYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₂
• Molecular Weight: 272.40 g/mol
• Exact Mass: 272.177630004 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 4.60

Synonyms

• CHEMBL405046
• BDBM50478314

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	97.44%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	96.07%	98.35%
CHEMBL1951	P21397	Monoamine oxidase A	91.64%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.31%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.66%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.63%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.83%	90.93%
CHEMBL206	P03372	Estrogen receptor alpha	87.20%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.91%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.28%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.85%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.69%	97.09%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.64%	89.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.50%	97.25%

Plants that contains it

• Cullen corylifolium

Cross-Links

• PubChem: 15818782
• LOTUS: LTS0080536
• wikiData: Q105305372