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

Details

• Internal ID: b4cd268a-affd-4d56-a570-f88abcb0507f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
• SMILES (Canonical): CC1=CCCC(=CC2C(C(C1)OC(=O)C)C(=C)C(=O)O2)CO
• SMILES (Isomeric): CC1=CCCC(=CC2C(C(C1)OC(=O)C)C(=C)C(=O)O2)CO
• InChI: InChI=1S/C17H22O5/c1-10-5-4-6-13(9-18)8-15-16(11(2)17(20)22-15)14(7-10)21-12(3)19/h5,8,14-16,18H,2,4,6-7,9H2,1,3H3
• InChI Key: OSFQXWBKJKNDSB-UHFFFAOYSA-N
• Popularity: 0 references 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: 1.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.31%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.34%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.92%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.57%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.98%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.95%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.24%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	83.16%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	81.85%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.33%	95.50%

Plants that contains it

• Eupatorium serotinum

Cross-Links

• PubChem: 85265704
• LOTUS: LTS0165696
• wikiData: Q105198861