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

Details

• Internal ID: 2fc42cd1-cc1f-449d-8103-bd16fb55018c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (3R,3aS,6E,10E,11aS)-3-(methoxymethyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
• SMILES (Canonical): CC1=CCCC(=CC2C(CC1)C(C(=O)O2)COC)C
• SMILES (Isomeric): C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)[C@@H](C(=O)O2)COC)/C
• InChI: InChI=1S/C16H24O3/c1-11-5-4-6-12(2)9-15-13(8-7-11)14(10-18-3)16(17)19-15/h5,9,13-15H,4,6-8,10H2,1-3H3/b11-5+,12-9+/t13-,14-,15+/m0/s1
• InChI Key: KYCSEGOZBNEMHU-PPHZONQLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.03%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.95%	97.09%
CHEMBL1871	P10275	Androgen Receptor	90.72%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.66%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.98%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.53%	97.25%
CHEMBL2581	P07339	Cathepsin D	85.32%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.78%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.20%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.28%	94.80%

Plants that contains it

• Aucklandia costus

Cross-Links

• PubChem: 163022246
• LOTUS: LTS0234857
• wikiData: Q105147653