[(3aS,11aR)-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate

Details

• Internal ID: ad4480b8-a035-4b26-b12a-bc8c4e4862ba
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aS,11aR)-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)CO
• SMILES (Isomeric): CC(=O)OCC1=CCCC(=C[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)CO
• InChI: InChI=1S/C17H22O5/c1-11-15-7-6-13(10-21-12(2)19)4-3-5-14(9-18)8-16(15)22-17(11)20/h4,8,15-16,18H,1,3,5-7,9-10H2,2H3/t15-,16+/m0/s1
• InChI Key: VJOSPOVYCPNUQT-JKSUJKDBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.20

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.32%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.89%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.79%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.62%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.64%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.75%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.68%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.64%	100.00%

Plants that contains it

• Dicoma tomentosa

Cross-Links

• PubChem: 163185790
• LOTUS: LTS0073830
• wikiData: Q105287410