1-Methyl-4-propan-2-ylcyclohexane-1,2,3,5-tetrol

Details

• Internal ID: a395da44-0a0d-4515-a443-271583fce5f5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 1-methyl-4-propan-2-ylcyclohexane-1,2,3,5-tetrol
• SMILES (Canonical): CC(C)C1C(CC(C(C1O)O)(C)O)O
• SMILES (Isomeric): CC(C)C1C(CC(C(C1O)O)(C)O)O
• InChI: InChI=1S/C10H20O4/c1-5(2)7-6(11)4-10(3,14)9(13)8(7)12/h5-9,11-14H,4H2,1-3H3
• InChI Key: BZGJXCIRYPFAGL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₄
• Molecular Weight: 204.26 g/mol
• Exact Mass: 204.13615911 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: -0.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.48%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.67%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.28%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	89.02%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.69%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.14%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.54%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.21%	95.89%

Plants that contains it

• Ligularia muliensis

Cross-Links

• PubChem: 163035087
• LOTUS: LTS0033388
• wikiData: Q104950450