[(3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate

Details

• Internal ID: 5e0c4942-f7b0-4bd2-a4b9-e66a4f94cfb8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OC1CC2CCC1(C2(C)C)C
• SMILES (Isomeric): CC(C)CC(=O)O[C@@H]1CC2CC[C@]1(C2(C)C)C
• InChI: InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11?,12-,15-/m1/s1
• InChI Key: MPYYVGIJHREDBO-AADWAWOOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.60

Synonyms

• Hysterol
• Bornyl isopentanoate
• Bornyl isovalerianate
• 2-Bornyl isovalerate
• endo-Bornyl isovalerate
• Bornyl 3-methylbutanoate
• BORNYL ISOVALERATE
• 2-Bornyl 3-methylbutyrate
• Isovaleric acid, 2-bornyl ester
• EINECS 200-966-5
• endo-bornylisovalerat
• Iso-valerianate de bornyle [French]
• NSC 68007
• AI3-04348
• endo - bornyl isovalerate
• endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl 3-methylbutanoate
• endo-3-Methylbutanoic acid 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester
• Butanoic acid, 3-methyl-, (1R,2S,4R)-1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, rel-
• Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, endo-
• Butanoic acid, 3-methyl-, (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-
• Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-
• LS-2588
• Isovaleric acid, 2-bornyl ester (7CI,8CI)
• A838728
• [(3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate
• 3-methylbutanoic acid [(3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] ester

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.52%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.43%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.24%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.19%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	88.01%	98.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.93%	82.69%
CHEMBL2996	Q05655	Protein kinase C delta	87.49%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.27%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.92%	96.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.62%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	84.23%	91.19%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.07%	92.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.88%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.76%	96.47%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.51%	89.05%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.17%	94.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.15%	82.50%

Plants that contains it

• Artemisia annua
• Artemisia carvifolia
• Valeriana officinalis

Cross-Links

• PubChem: 24832090
• NPASS: NPC134520