(1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one

Details

• Internal ID: a75a0c9d-e975-4557-ac01-54d821db1d01
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
• InChI: InChI=1S/C15H18O3/c1-7-8-3-12(8)15(2)5-13-9(4-11(7)15)10(6-16)14(17)18-13/h8,11-13,16H,1,3-6H2,2H3/t8-,11+,12-,13+,15-/m1/s1
• InChI Key: LKDRIEFYPIJMMW-BOOWFZGHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.40

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
CHEMBL3137262	O60341	LSD1/CoREST complex	92.50%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.63%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.77%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.19%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.54%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.29%	86.92%
CHEMBL2581	P07339	Cathepsin D	86.34%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.94%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.74%	82.69%

Plants that contains it

• Wunderlichia mirabilis

Cross-Links

• PubChem: 118707475
• LOTUS: LTS0214409
• wikiData: Q105153009