4-Hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde

Details

• Internal ID: 78eb040a-a2f4-4c49-be22-7788c8c0bfa1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: 4-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde
• SMILES (Canonical): C=C1C2C(CC(=CCCC(=CC2OC1=O)CO)C=O)O
• SMILES (Isomeric): C=C1C2C(CC(=CCCC(=CC2OC1=O)CO)C=O)O
• InChI: InChI=1S/C15H18O5/c1-9-14-12(18)5-10(7-16)3-2-4-11(8-17)6-13(14)20-15(9)19/h3,6-7,12-14,17-18H,1-2,4-5,8H2
• InChI Key: CVISOHZWXIVDFN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: -0.10

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	95.85%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.64%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.61%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.50%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.41%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.32%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.61%	97.09%
CHEMBL2581	P07339	Cathepsin D	81.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.81%	96.09%

Plants that contains it

• Anisopappus pinnatifida
• Dicoma anomala
• Lecocarpus pinnatifidus
• Urospermum picroides

Cross-Links

• PubChem: 342794
• LOTUS: LTS0072830
• wikiData: Q104970770