(3S,3aR,4S,6S,7S,7aS)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one

Details

• Internal ID: 6b84079c-76bb-4079-a3c5-a909fd3c4f26
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3S,3aR,4S,6S,7S,7aS)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
• InChI: InChI=1S/C15H22O3/c1-6-15(5)7-10(16)11-9(4)14(17)18-13(11)12(15)8(2)3/h6,9-13,16H,1-2,7H2,3-5H3/t9-,10-,11+,12+,13+,15+/m0/s1
• InChI Key: SHOVXNQCIIOQBN-DMWPXEFISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.20

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
CHEMBL1951	P21397	Monoamine oxidase A	97.79%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.76%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.43%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.18%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.63%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.45%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.51%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	85.50%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.09%	94.45%
CHEMBL2581	P07339	Cathepsin D	80.52%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	80.40%	92.51%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.38%	97.25%
CHEMBL3572	P11597	Cholesteryl ester transfer protein	80.30%	92.67%

Plants that contains it

• Achillea atrata

Cross-Links

• PubChem: 162938865
• LOTUS: LTS0122006
• wikiData: Q105253106