(1S,3R,4S,7R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one

Details

• Internal ID: 1c829d58-a63f-4185-9012-dd9c4252368c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (1S,3R,4S,7R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one
• SMILES (Canonical): CC1C2CC3C(=C)C4CC4C3(CC2OC1=O)C
• SMILES (Isomeric): C[C@H]1[C@H]2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@H]2OC1=O)C
• InChI: InChI=1S/C15H20O2/c1-7-9-4-12(9)15(3)6-13-10(5-11(7)15)8(2)14(16)17-13/h8-13H,1,4-6H2,2-3H3/t8-,9+,10+,11-,12+,13+,15+/m0/s1
• InChI Key: RSWVMZKBKXVEIB-FNTRQBMGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.80

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	93.37%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.19%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.43%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.88%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.80%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.22%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.19%	100.00%
CHEMBL1871	P10275	Androgen Receptor	81.36%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.70%	94.45%

Plants that contains it

• Leucheria floribunda
• Pinalia floribunda

Cross-Links

• PubChem: 101666175
• LOTUS: LTS0080406
• wikiData: Q104252389