(3Z,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-one

Details

• Internal ID: 7fe6150d-9ac2-4fcf-a3f4-de9d475b4521
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (3Z,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-one
• SMILES (Canonical): CC1=CCC(=C(C)C)C(=O)CC(=CCC1)C
• SMILES (Isomeric): C/C/1=C\CC(=C(C)C)C(=O)C/C(=C\CC1)/C
• InChI: InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8+,13-7-
• InChI Key: CAULGCQHVOVVRN-UPAULDTKSA-N
• Popularity: 75 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.50

Synonyms

• SCHEMBL6387688
• (3Z,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-one
• HY-145670
• CS-0378668

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.33%	98.95%
CHEMBL4208	P20618	Proteasome component C5	89.39%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.83%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.80%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.67%	90.71%

Plants that contains it

• Asarum caulescens
• Smyrnium olusatrum

Cross-Links

• PubChem: 5317572
• LOTUS: LTS0161381
• wikiData: Q104951960