CID 22832841

Details

• Internal ID: 99b23b17-61fe-4538-be3e-9ddd8ccd6aa1
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• SMILES (Canonical): CC1C2C(CC(O2)C(CC(C=CC(O1)C=C=CBr)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@@H](C[C@H](O2)[C@H](C[C@H](/C=C/[C@H](O1)C=C=CBr)O)O)O
• InChI: InChI=1S/C15H21BrO5/c1-9-15-13(19)8-14(21-15)12(18)7-10(17)4-5-11(20-9)3-2-6-16/h3-6,9-15,17-19H,7-8H2,1H3/b5-4+/t2?,9-,10-,11+,12-,13+,14-,15+/m0/s1
• InChI Key: WEYUOQDCRJYVTR-ABAJMYKJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁BrO₅
• Molecular Weight: 361.23 g/mol
• Exact Mass: 360.05724 g/mol
• Topological Polar Surface Area (TPSA): 79.20 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.76%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.37%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.14%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.10%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.59%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 22832841
• LOTUS: LTS0090961
• wikiData: Q105303675