3,7,11-Trihydroxycycloneran-10-one

Details

• Internal ID: b50e2825-da05-4a82-82da-7f5336418f02
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,6-dihydroxy-6-[(1S,2R,3S)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylheptan-3-one
• SMILES (Canonical): CC1C(CCC1(C)O)C(C)(CCC(=O)C(C)(C)O)O
• SMILES (Isomeric): C[C@@H]1[C@H](CC[C@]1(C)O)C(C)(CCC(=O)C(C)(C)O)O
• InChI: InChI=1S/C15H28O4/c1-10-11(6-8-14(10,4)18)15(5,19)9-7-12(16)13(2,3)17/h10-11,17-19H,6-9H2,1-5H3/t10-,11+,14+,15?/m1/s1
• InChI Key: GCYCCFIFKSHFTI-FAWFAAEMSA-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): 77.80 Ų
• XlogP: 0.80

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.89%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.48%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.41%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.84%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.10%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.94%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.72%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.28%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682953
• LOTUS: LTS0200287
• wikiData: Q105006566