[(1S,5S,7S)-7-acetyloxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate

Details

• Internal ID: 26734268-e6ed-4467-b4c4-23b19b6ec384
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: [(1S,5S,7S)-7-acetyloxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate
• SMILES (Canonical): CC(=C)C1CCC(=C)C(CCC(=C)C(C1)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=C)[C@H]1CCC(=C)[C@H](CCC(=C)[C@H](C1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C19H28O4/c1-12(2)17-9-7-13(3)18(22-15(5)20)10-8-14(4)19(11-17)23-16(6)21/h17-19H,1,3-4,7-11H2,2,5-6H3/t17-,18-,19-/m0/s1
• InChI Key: VCCQYOUFYQWLLH-FHWLQOOXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₄
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.19875937 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.74%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.69%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.63%	97.25%
CHEMBL2581	P07339	Cathepsin D	84.06%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	83.49%	83.82%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.93%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.71%	97.09%

Plants that contains it

• Chrysanthemum morifolium

Cross-Links

• PubChem: 11688333
• LOTUS: LTS0114563
• wikiData: Q105283622