3beta-Chlorodehydrocostuslactone

Details

• Internal ID: 495266db-7b8e-4389-987b-b7197ebd9e54
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: (3aS,6aR,8S,9aR,9bS)-8-chloro-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
• SMILES (Canonical): C=C1CCC2C(C3C1CC(C3=C)Cl)OC(=O)C2=C
• SMILES (Isomeric): C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)Cl)OC(=O)C2=C
• InChI: InChI=1S/C15H17ClO2/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14H,1-6H2/t10-,11-,12-,13-,14-/m0/s1
• InChI Key: XVGIEOUYQLZGPH-PEDHHIEDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇ClO₂
• Molecular Weight: 264.74 g/mol
• Exact Mass: 264.0917075 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60

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
CHEMBL1978	P11511	Cytochrome P450 19A1	92.39%	91.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.66%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.43%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.92%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	84.39%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.10%	94.45%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	80.98%	88.84%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.50%	97.25%

Plants that contains it

• Laurus nobilis

Cross-Links

• PubChem: 10659317
• LOTUS: LTS0222408
• wikiData: Q105342861