8-(2-(4-Hydroxy-6-oxooxan-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoate

Details

• Internal ID: 06d95b67-a1e3-4d6d-a578-47e3873f18e8
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
• InChI: InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3
• InChI Key: PCZOHLXUXFIOCF-UHFFFAOYSA-N
• Popularity: 398 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₅
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.25627424 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.30

Synonyms

• 79952-43-5
• 8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoate
• Lovalip
• Mevacor
• Mevinacor
• SCHEMBL1130742
• DTXSID50860979
• HMS3371B03
• (S)-2-Methylbutyric acid, 8-ester with (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl]ethyl]tetrahydro-4-hydroxy-2H-pyran-2-one
• Butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-((2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (2S)-
• AKOS015894860
• NCGC00018206-02
• NCGC00018206-03
• NCGC00018206-04
• NCGC00095278-01
• NCGC00095278-02
• LS-15070
• CS-0295565
• FT-0658728
• FT-0667901
• EN300-295975
• [(1S,3S,7R,8R,8As)-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-methylbutanoate
• 2-methylbutanoic acid 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester
• 8-(2-(4-Hydroxy-6-oxotetrahydro-2h-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoate
• 8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl2-methylbutanoate
• 8-[2-(4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl]-3,7-dimethyl-(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2-methylbutanoate, (2S)-
• Butanoic acid, 2-methyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester, [1S-[1.alpha.(R*),3.alpha.,7.beta.,8.beta.(2S*,4S*),8a.beta.]]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL402	P04035	HMG-CoA reductase	0.6 nM; 2.2 nM	Ki; IC50	via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.34%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	94.41%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.02%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.45%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.06%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	91.03%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	90.73%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.49%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.05%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.03%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.60%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.32%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.73%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3962
• LOTUS: LTS0061740
• wikiData: Q105206245