3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol

Details

• Internal ID: 80320097-5c97-4c4f-9669-89b433e51de3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)O)O)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)O)O)/C)/C)C
• InChI: InChI=1S/C21H30O2/c1-16(2)8-5-9-17(3)10-6-11-18(4)14-15-19-12-7-13-20(22)21(19)23/h7-8,10,12-14,22-23H,5-6,9,11,15H2,1-4H3/b17-10+,18-14+
• InChI Key: LAFPFYIDQKOVRZ-WGUKNHOESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₂
• Molecular Weight: 314.50 g/mol
• Exact Mass: 314.224580195 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 6.90

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	98.09%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.27%	92.08%
CHEMBL2581	P07339	Cathepsin D	94.98%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.74%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	92.85%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.29%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.93%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.99%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.67%	93.10%

Plants that contains it

• Piper arieianum

Cross-Links

• PubChem: 12807682
• LOTUS: LTS0213274
• wikiData: Q105148620