(3S,3aS,5S,6Z,10E,11aS)-5-hydroxy-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one

Details

• Internal ID: d093499c-77bc-4de1-adff-454865886af5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (3S,3aS,5S,6Z,10E,11aS)-5-hydroxy-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
• SMILES (Canonical): CC1C2CC(C(=CCCC(=CC2OC1=O)CO)C)O
• SMILES (Isomeric): C[C@H]1[C@@H]2C[C@@H](/C(=C\CC/C(=C\[C@H]2OC1=O)/CO)/C)O
• InChI: InChI=1S/C15H22O4/c1-9-4-3-5-11(8-16)6-14-12(7-13(9)17)10(2)15(18)19-14/h4,6,10,12-14,16-17H,3,5,7-8H2,1-2H3/b9-4-,11-6+/t10-,12-,13-,14+/m0/s1
• InChI Key: GSLRFQSAMMVDEI-RYLXROFPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 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	92.67%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.71%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.65%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.93%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.52%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.70%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.82%	100.00%

Plants that contains it

• Centaurea aspera

Cross-Links

• PubChem: 101607174
• LOTUS: LTS0073588
• wikiData: Q104397399