(3aR,5S,5aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one

Details

• Internal ID: 7f63ffcf-4859-4209-9f02-566b7898e215
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (3aR,5S,5aS,9aR)-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one
• InChI: InChI=1S/C15H20O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h9,11,13-14H,3-7H2,1-2H3/t9-,11-,13+,14+/m0/s1
• InChI Key: TWKDGRNXUQUNGU-BNQQVVLKSA-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: 2.70

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	91.23%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.00%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.64%	97.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.97%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.08%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	83.09%	97.05%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.49%	96.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.94%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.47%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.98%	85.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.41%	93.40%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	80.15%	95.55%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.09%	93.03%

Plants that contains it

• Stevia polyphylla

Cross-Links

• PubChem: 162862522
• LOTUS: LTS0071501
• wikiData: Q105265872