4-Hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione

Details

• Internal ID: ab7cbbbf-d3bb-430f-aa21-30c6c07f27e7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione
• SMILES (Canonical): CC1=CC(C2C(CC(=C)C(=O)CC1)OC(=O)C2=C)O
• SMILES (Isomeric): CC1=CC(C2C(CC(=C)C(=O)CC1)OC(=O)C2=C)O
• InChI: InChI=1S/C15H18O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,12-14,17H,2-5,7H2,1H3
• InChI Key: VHFDUPDINCLGLT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.20

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.85%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.56%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.36%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.32%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.84%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.10%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.12%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.39%	100.00%

Plants that contains it

• Cota palaestina
• Gonospermum gomerae
• Schistostephium crataegifolium
• Tanacetopsis mucronata
• Tanacetum argenteum
• Tanacetum cadmeum
• Ursinia abrotanifolia

Cross-Links

• PubChem: 556782
• LOTUS: LTS0123455
• wikiData: Q105286376