Laurenobiolide

Details

• Internal ID: b881606d-aa11-4027-9e26-59ffeae583f5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
• SMILES (Canonical): CC1=CC(C2C(CC(=CCC1)C)OC(=O)C2=C)OC(=O)C
• SMILES (Isomeric): C/C/1=C\[C@H]([C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C)OC(=O)C
• InChI: InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8+,11-7+/t14-,15+,16+/m1/s1
• InChI Key: ORJVLIMAQARNOU-SYQXSARVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.40

Synonyms

• 35001-25-3
• Laurenoniolide
• DTXSID701317407
• C09492

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	93.87%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.23%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.07%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.62%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.06%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.48%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.10%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.32%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.94%	95.50%
CHEMBL2581	P07339	Cathepsin D	83.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.18%	96.09%

Plants that contains it

• Cassinia subtropica
• Laurus nobilis
• Liriodendron tulipifera
• Microliabum candidum
• Ursinia abrotanifolia

Cross-Links

• PubChem: 5281475
• LOTUS: LTS0185429
• wikiData: Q105197604