[5-Acetyloxy-3-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)-6-propan-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate

Details

• Internal ID: 0ab6d74a-4090-42c3-900b-c28f969e417b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: [5-acetyloxy-3-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)-6-propan-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C=C(C(C(C1C(C)C)OC(=O)C)OC(=O)C(=CC)C)CO
• SMILES (Isomeric): CC=C(C)C(=O)OC1C=C(C(C(C1C(C)C)OC(=O)C)OC(=O)C(=CC)C)CO
• InChI: InChI=1S/C22H32O7/c1-8-13(5)21(25)28-17-10-16(11-23)19(29-22(26)14(6)9-2)20(27-15(7)24)18(17)12(3)4/h8-10,12,17-20,23H,11H2,1-7H3
• InChI Key: CUSTUSNKTKJKCL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₇
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.21480336 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 2.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.90%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.69%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.48%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.38%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	81.06%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.29%	86.92%

Plants that contains it

• Sphaeranthus suaveolens

Cross-Links

• PubChem: 162901457
• LOTUS: LTS0232152
• wikiData: Q104970467