(3aR,5Z,9Z,11aS)-6,10-bis(hydroxymethyl)-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one

Details

• Internal ID: d5a3e29a-4c50-4f19-894c-b4b20ede05eb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (3aR,5Z,9Z,11aS)-6,10-bis(hydroxymethyl)-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
• SMILES (Canonical): C=C1C2CC=C(CCC=C(CC2OC1=O)CO)CO
• SMILES (Isomeric): C=C1[C@H]2C/C=C(/CC/C=C(/C[C@@H]2OC1=O)\CO)\CO
• 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/h4-5,13-14,16-17H,1-3,6-9H2/b11-5-,12-4-/t13-,14+/m1/s1
• InChI Key: BIWFCYHZMKXRAY-UEDUBJLOSA-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): 66.80 Ų
• XlogP: 0.50

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	95.18%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.04%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.47%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.69%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.42%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.25%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.21%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.18%	90.00%

Plants that contains it

• Mikania cordifolia

Cross-Links

• PubChem: 163003029
• LOTUS: LTS0147160
• wikiData: Q104936835