2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid

Details

• Internal ID: 79c100ae-b7e3-4397-b642-92e82180c533
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: 2-[(1R,3E,5S)-5-acetyloxy-4-methyl-8-methylidene-7-oxocyclodec-3-en-1-yl]prop-2-enoic acid
• SMILES (Canonical): CC1=CCC(CCC(=C)C(=O)CC1OC(=O)C)C(=C)C(=O)O
• SMILES (Isomeric): C/C/1=C\C[C@@H](CCC(=C)C(=O)C[C@@H]1OC(=O)C)C(=C)C(=O)O
• InChI: InChI=1S/C17H22O5/c1-10-5-7-14(12(3)17(20)21)8-6-11(2)16(9-15(10)19)22-13(4)18/h6,14,16H,1,3,5,7-9H2,2,4H3,(H,20,21)/b11-6+/t14-,16+/m1/s1
• InChI Key: MVYLZGKQJCLZFA-GCYODBRDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 2.10

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
CHEMBL2581	P07339	Cathepsin D	95.94%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.34%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.18%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.96%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.47%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.26%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.45%	93.56%

Plants that contains it

• Haeckeria punctulata

Cross-Links

• PubChem: 15699312
• LOTUS: LTS0065115
• wikiData: Q105173444