Santolina triene

Details

• Internal ID: 048f6c1e-b3da-4a2d-afcb-a75bf7063d06
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: 3-ethenyl-2,5-dimethylhexa-1,4-diene
• SMILES (Canonical): CC(=CC(C=C)C(=C)C)C
• SMILES (Isomeric): CC(=CC(C=C)C(=C)C)C
• InChI: InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3
• InChI Key: ZQGDEJAPCUGBRH-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆
• Molecular Weight: 136.23 g/mol
• Exact Mass: 136.125200510 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.20

Synonyms

• 2153-66-4
• 2,5-Dimethyl-3-vinyl-1,4-hexadiene
• Santolinatriene
• 3-ethenyl-2,5-dimethylhexa-1,4-diene
• 1,4-Hexadiene,3-ethenyl-2,5-dimethyl-
• CHEBI:90018
• DTXSID90880656
• ZQGDEJAPCUGBRH-UHFFFAOYSA-N
• 2,5-Dimethyl-3-vinyl-1,4-hexadiene #
• Q27162243

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.86%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	83.74%	91.49%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	83.71%	97.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.24%	91.11%

Plants that contains it

• Artemisia arbuscula
• Artemisia tridentata
• Citrus × aurantium
• Citrus trifoliata
• Curcuma zedoaria
• Portulaca oleracea
• Santolina chamaecyparissus
• Schisandra chinensis
• Syzygium aromaticum

Cross-Links

• PubChem: 519872
• NPASS: NPC13428
• LOTUS: LTS0155913
• wikiData: Q27162243