Cyclonerotriol B

Details

• Internal ID: cd385f95-1618-4bdf-bf1b-faa848036e7d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (Z,6R)-6-[(1S,2R,3S)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-3-ene-2,6-diol
• SMILES (Canonical): CC1C(CCC1(C)O)C(C)(CC=CC(C)(C)O)O
• SMILES (Isomeric): C[C@@H]1[C@H](CC[C@]1(C)O)[C@@](C)(C/C=C\C(C)(C)O)O
• InChI: InChI=1S/C15H28O3/c1-11-12(7-10-14(11,4)17)15(5,18)9-6-8-13(2,3)16/h6,8,11-12,16-18H,7,9-10H2,1-5H3/b8-6-/t11-,12+,14+,15-/m1/s1
• InChI Key: GXIOKIVWOMSPIP-QGSMABSNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₃
• Molecular Weight: 256.38 g/mol
• Exact Mass: 256.20384475 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.60

Synonyms

• (Z,6R)-6-[(1S,2R,3S)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-3-ene-2,6-diol
• (Z,6R)-6-((1S,2R,3S)-3-hydroxy-2,3-dimethylcyclopentyl)-2-methylhept-3-ene-2,6-diol
• RefChem:129793
• CHEBI:207142

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	97.87%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.20%	96.09%
CHEMBL206	P03372	Estrogen receptor alpha	83.01%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.43%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.41%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.81%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.63%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.45%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682795
• LOTUS: LTS0201000
• wikiData: Q105023080