(S)-2,3-Epoxysqualene

Details

• Internal ID: 09d0a891-5275-42df-852e-abbed1e1ef9b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
• InChI: InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1
• InChI Key: QYIMSPSDBYKPPY-RSKUXYSASA-N
• Popularity: 113 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O
• Molecular Weight: 426.70 g/mol
• Exact Mass: 426.386166214 g/mol
• Topological Polar Surface Area (TPSA): 12.50 Ų
• XlogP: 10.30

Synonyms

• Squalene 2,3-epoxide
• Squalene 2,3-oxide
• (S)-Squalene-2,3-epoxide
• 2,3-epoxisqualene
• (3S)-2,3-Epoxy-2,3-dihydrosqualene
• 3S-squalene-2,3-epoxide
• oxidosqualene
• 54910-48-4
• (3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
• 2,3S-epoxy-2,6,10,15,19,23-hexamethyltetracosa-6E,10E,14E,18E,22-pentaene
• (3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane
• (S)-2,2-Dimethyl-3-((3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl)oxirane
• starbld0002330
• (S)-2,3-oxidosqualene
• (3S)-2,3-epoxysqualene
• SCHEMBL188732
• GTPL6551
• CHEBI:15441
• (S)-2,3-dihydro-2,3-epoxysqualene
• (S)-2,3-epoxy-2,3-dihydrosqualene
• LMPR0106010010
• (3S)-2,3-dihydro-2,3-epoxysqualene
• C01054
• (3S)-2,3-Oxidosqualene, >=97.5% (HPLC)
• Q27453274
• (3S)-2,2-dimethyl-3-[(7E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
• 9029-62-3

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	92.89%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.33%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.13%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.77%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	86.09%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.29%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5459811
• LOTUS: LTS0080034
• wikiData: Q27453274