4-Hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one

Details

• Internal ID: 46bd5d03-7059-40b9-9a08-e232ddda34e9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: 4-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
• SMILES (Canonical): CC1=CC(C2C(CC(=CCC1)CO)OC(=O)C2=C)O
• SMILES (Isomeric): CC1=CC(C2C(CC(=CCC1)CO)OC(=O)C2=C)O
• InChI: InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h5-6,12-14,16-17H,2-4,7-8H2,1H3
• InChI Key: YNPBZSCRCPJJDJ-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: 0.60

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	93.15%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.00%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.60%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.57%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.12%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.03%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.69%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.62%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.12%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.64%	89.00%

Plants that contains it

• Perymenium klattianum

Cross-Links

• PubChem: 85168091
• LOTUS: LTS0073845
• wikiData: Q105351057