10-(hydroxymethyl)-3-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde

Details

• Internal ID: 6f6ad6aa-07a6-4295-ae4f-fc48b53a9f59
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: 10-(hydroxymethyl)-3-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde
• SMILES (Canonical): CC1C2CCC(=CCCC(=CC2OC1=O)CO)C=O
• SMILES (Isomeric): CC1C2CCC(=CCCC(=CC2OC1=O)CO)C=O
• InChI: InChI=1S/C15H20O4/c1-10-13-6-5-11(8-16)3-2-4-12(9-17)7-14(13)19-15(10)18/h3,7-8,10,13-14,17H,2,4-6,9H2,1H3
• InChI Key: BECWIFDDQFURDK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.00

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.34%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.85%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.98%	98.95%
CHEMBL4072	P07858	Cathepsin B	87.44%	93.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.30%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.27%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.16%	89.00%

Plants that contains it

• Ixeris tamagawaensis

Cross-Links

• PubChem: 162940279
• LOTUS: LTS0221100
• wikiData: Q104932663