3-epi-steperoxide A

Details

• Internal ID: 3d232441-bc8a-4879-b8cf-3f1303acf127
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: (1S,6R,9S,10S)-10-hydroxy-2,2,6-trimethyl-7,8-dioxatricyclo[7.3.1.01,6]tridecan-5-one
• SMILES (Canonical): CC1(CCC(=O)C2(C13CCC(C(C3)OO2)O)C)C
• SMILES (Isomeric): C[C@]12C(=O)CCC([C@@]13CC[C@@H]([C@H](C3)OO2)O)(C)C
• InChI: InChI=1S/C14H22O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h9-10,15H,4-8H2,1-3H3/t9-,10-,13-,14-/m0/s1
• InChI Key: QYJVCFQEMCWLHS-NUZBWSBOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.25%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.10%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.97%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.68%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.94%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.74%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	84.29%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.69%	97.09%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.96%	98.46%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.81%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.14%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101906038
• LOTUS: LTS0076626
• wikiData: Q77573842