Eleganodiol

Details

• Internal ID: 9b5bd00e-cfef-4102-84a6-165f3aa52587
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (1S,5R,9R)-2,6-dimethylidene-9-prop-1-en-2-ylcyclodecane-1,5-diol
• SMILES (Canonical): CC(=C)C1CCC(=C)C(CCC(=C)C(C1)O)O
• SMILES (Isomeric): CC(=C)[C@@H]1CCC(=C)[C@@H](CCC(=C)[C@H](C1)O)O
• InChI: InChI=1S/C15H24O2/c1-10(2)13-7-5-11(3)14(16)8-6-12(4)15(17)9-13/h13-17H,1,3-9H2,2H3/t13-,14-,15+/m1/s1
• InChI Key: LFGFKWGAGHTKPW-KFWWJZLASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.50

Synonyms

• sinugibberodiol
• CHEMBL227267
• (1S,5R,9R)-2,6-dimethylidene-9-prop-1-en-2-ylcyclodecane-1,5-diol

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
CHEMBL4040	P28482	MAP kinase ERK2	92.57%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.28%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	87.53%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.36%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.15%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.70%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.80%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.96%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.31%	95.89%

Plants that contains it

• Peperomia heyneana

Cross-Links

• PubChem: 20055947
• LOTUS: LTS0096107
• wikiData: Q105151004