5,8-Epoxy-6-megastigmen-3,9-diol

Details

• Internal ID: f5b5c35b-463c-4b84-9b03-87ab473e96c4
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
• SMILES (Canonical): CC(C1C=C2C(CC(CC2(O1)C)O)(C)C)O
• SMILES (Isomeric): CC(C1C=C2C(CC(CC2(O1)C)O)(C)C)O
• InChI: InChI=1S/C13H22O3/c1-8(14)10-5-11-12(2,3)6-9(15)7-13(11,4)16-10/h5,8-10,14-15H,6-7H2,1-4H3
• InChI Key: JZZFHGHGUGITAS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₃
• Molecular Weight: 226.31 g/mol
• Exact Mass: 226.15689456 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.90

Synonyms

• 5,8-epoxy-6-megastigmen-3,9-diol

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	96.54%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.94%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.09%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.89%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.39%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.26%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.11%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.34%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.75%	95.56%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 91750247
• LOTUS: LTS0170813
• wikiData: Q105137733