NCGC00180769-03_C17H24O6_2-Butenoic acid, 2-methyl-, (1S,5R,6S)-5-(acetyloxy)-3-(hydroxymethyl)-6-(1-methylethyl)-4-oxo-2-cyclohexen-1-yl ester, (2E)-

Details

• Internal ID: 2f4b9892-b859-4ae5-b602-353fcb5b3fdb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: [(1S,5R,6S)-5-acetyloxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C=C(C(=O)C(C1C(C)C)OC(=O)C)CO
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1C=C(C(=O)[C@@H]([C@H]1C(C)C)OC(=O)C)CO
• InChI: InChI=1S/C17H24O6/c1-6-10(4)17(21)23-13-7-12(8-18)15(20)16(22-11(5)19)14(13)9(2)3/h6-7,9,13-14,16,18H,8H2,1-5H3/b10-6+/t13-,14-,16+/m0/s1
• InChI Key: RCCXCTSYJHNSRE-KOPIJTNESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₆
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.15728848 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 2.50

Synonyms

• MEGxp0_001653
• ACon1_000220
• AKOS040739213
• NCGC00180769-01
• NCGC00180769-03
• BRD-K23458408-001-01-4
• NCGC00180769-03_C17H24O6_2-Butenoic acid, 2-methyl-, (1S,5R,6S)-5-(acetyloxy)-3-(hydroxymethyl)-6-(1-methylethyl)-4-oxo-2-cyclohexen-1-yl ester, (2E)-

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
CHEMBL2581	P07339	Cathepsin D	97.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.37%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.51%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.66%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.19%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.63%	97.25%

Plants that contains it

• Sphaeranthus suaveolens

Cross-Links

• PubChem: 13818684
• LOTUS: LTS0070236
• wikiData: Q105233542