5-methyl-3-[(1R)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol

Details

• Internal ID: c7029b36-e655-4ae5-b43b-1c02b4f68882
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-methyl-3-[(1R)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol
• SMILES (Canonical): CC1=CC(=C(C(=C1)O)O)C2(CCCC2(C)C)C
• SMILES (Isomeric): CC1=CC(=C(C(=C1)O)O)[C@@]2(CCCC2(C)C)C
• InChI: InChI=1S/C15H22O2/c1-10-8-11(13(17)12(16)9-10)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3/t15-/m0/s1
• InChI Key: GPNWEPCCGRBHED-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.80

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	96.97%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.86%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL4208	P20618	Proteasome component C5	89.53%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.81%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	84.61%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.00%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.07%	94.00%
CHEMBL233	P35372	Mu opioid receptor	81.92%	97.93%

Plants that contains it

• Herbertus aduncus
• Mastigophora diclados

Cross-Links

• PubChem: 14805944
• LOTUS: LTS0072678
• wikiData: Q105015022