(1R,4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undec-5-en-4-ol

Details

• Internal ID: cd5718fd-a509-4134-a924-caa1ba85f64c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (1R,4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undec-5-en-4-ol
• SMILES (Canonical): C1COC2C3C1C=CC3(CO2)O
• SMILES (Isomeric): C1CO[C@H]2[C@H]3[C@@H]1C=C[C@]3(CO2)O
• InChI: InChI=1S/C9H12O3/c10-9-3-1-6-2-4-11-8(7(6)9)12-5-9/h1,3,6-8,10H,2,4-5H2/t6-,7-,8-,9-/m1/s1
• InChI Key: DUIFRYBBRGMHII-FNCVBFRFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₃
• Molecular Weight: 168.19 g/mol
• Exact Mass: 168.078644241 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: -0.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.22%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.83%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.91%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.29%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.07%	96.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.57%	85.11%
CHEMBL226	P30542	Adenosine A1 receptor	80.68%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.61%	100.00%

Plants that contains it

• Catunaregam spinosa

Cross-Links

• PubChem: 162930102
• LOTUS: LTS0225385
• wikiData: Q105104510