4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one

Details

• Internal ID: 9522dde0-47ed-47c5-b684-5f0ea4974167
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
• SMILES (Canonical): CC1=CC(C2C(CC(=C)C(CC1)O)OC(=O)C2=C)O
• SMILES (Isomeric): CC1=CC(C2C(CC(=C)C(CC1)O)OC(=O)C2=C)O
• InChI: InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3
• InChI Key: KNEQPJSDSYNUHP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.80

Synonyms

• 4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
• 4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]uran-2-one

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	93.70%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.63%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.01%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.64%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.46%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.87%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.26%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.08%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.90%	93.03%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.85%	86.00%

Plants that contains it

• Cassinia subtropica
• Cota altissima
• Cota palaestina
• Glebionis coronaria
• Gonospermum gomerae
• Santolina canescens
• Schistostephium crataegifolium
• Tanacetum argenteum
• Tanacetum cadmeum
• Tanacetum densum
• Tanacetum polycephalum subsp. argyrophyllum
• Tanacetum praeteritum
• Tanacetum vulgare
• Ursinia abrotanifolia

Cross-Links

• PubChem: 4437183
• LOTUS: LTS0055012
• wikiData: Q105143375