(3aR,4S,5E,9R,10E,11aR)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one

Details

• Internal ID: be64ddfc-eb81-4664-8efb-6fce2efd2693
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (3aR,4S,5E,9R,10E,11aR)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
• SMILES (Canonical): CC1=CC(C2C(C=C(C(CC1)O)C)OC(=O)C2=C)O
• SMILES (Isomeric): C/C/1=C\[C@@H]([C@@H]2[C@@H](/C=C(/[C@@H](CC1)O)\C)OC(=O)C2=C)O
• InChI: InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6-7,11-14,16-17H,3-5H2,1-2H3/b8-6+,9-7+/t11-,12+,13-,14-/m1/s1
• InChI Key: YMNZWKHEJQGPIA-QTXAFKBZSA-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: 0.60

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	92.71%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.73%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.39%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.11%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.13%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.66%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.90%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.60%	93.03%

Plants that contains it

• Artemisia arbuscula
• Artemisia tridentata
• Cassinia subtropica
• Tanacetum vulgare

Cross-Links

• PubChem: 163075603
• LOTUS: LTS0073902
• wikiData: Q105350661