2-(Hydroxymethyl)-6-(4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol

Details

• Internal ID: 06670fdd-2383-4f4b-af22-8513bd8e8f3b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-(4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1=CC(C(CC1O)C(C)C)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CC1=CC(C(CC1O)C(C)C)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C16H28O7/c1-7(2)9-5-10(18)8(3)4-11(9)22-16-15(21)14(20)13(19)12(6-17)23-16/h4,7,9-21H,5-6H2,1-3H3
• InChI Key: XCQWGTGYNVGXJZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₇
• Molecular Weight: 332.39 g/mol
• Exact Mass: 332.18350323 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.60

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	94.31%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.93%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.47%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.25%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	84.41%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.06%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	83.02%	97.79%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.98%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.62%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.53%	95.89%

Plants that contains it

• Ageratina anisochroma

Cross-Links

• PubChem: 73117846
• LOTUS: LTS0100932
• wikiData: Q105325358