(5S)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene

Details

• Internal ID: 703ef2c0-7429-439e-bd15-d834ded8fdd8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (5S)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
• SMILES (Canonical): CC1=CCC(C=C1)C(C)CCC=C(C)C
• SMILES (Isomeric): CC1=CC[C@H](C=C1)[C@@H](C)CCC=C(C)C
• InChI: InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15-/m0/s1
• InChI Key: KKOXKGNSUHTUBV-GJZGRUSLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.20

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
CHEMBL3359	P21462	Formyl peptide receptor 1	93.28%	93.56%
CHEMBL2581	P07339	Cathepsin D	92.68%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.18%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.65%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.01%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.67%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.31%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.60%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.50%	95.89%

Plants that contains it

• Anthemis aciphylla
• Persicaria minor

Cross-Links

• PubChem: 12447832
• LOTUS: LTS0062142
• wikiData: Q105142298