6-(5-Hydroxy-4-methylcyclohex-3-en-1-yl)-2-methylheptane-2,3,6-triol

Details

• Internal ID: 6d4a0345-3d37-4728-8f5c-469e58039a86
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-(5-hydroxy-4-methylcyclohex-3-en-1-yl)-2-methylheptane-2,3,6-triol
• SMILES (Canonical): CC1=CCC(CC1O)C(C)(CCC(C(C)(C)O)O)O
• SMILES (Isomeric): CC1=CCC(CC1O)C(C)(CCC(C(C)(C)O)O)O
• InChI: InChI=1S/C15H28O4/c1-10-5-6-11(9-12(10)16)15(4,19)8-7-13(17)14(2,3)18/h5,11-13,16-19H,6-9H2,1-4H3
• InChI Key: SAAGGFOSIFQQMO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₄
• Molecular Weight: 272.38 g/mol
• Exact Mass: 272.19875937 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.40

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.24%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.14%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.01%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.91%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.31%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	87.12%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.08%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.53%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.99%	97.23%
CHEMBL2996	Q05655	Protein kinase C delta	81.05%	97.79%

Plants that contains it

• Cajanus cajan
• Neolitsea aciculata
• Neolitsea sericea

Cross-Links

• PubChem: 162815530
• LOTUS: LTS0174752
• wikiData: Q105347494