12-Ketoporrigenin

Details

• Internal ID: d8c25fc8-d04c-4e94-a287-72e9fb280041
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1
• InChI: InChI=1S/C27H42O5/c1-14-5-8-27(31-13-14)15(2)24-22(32-27)11-19-17-10-21(29)20-9-16(28)6-7-25(20,3)18(17)12-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3
• InChI Key: AEDBOXCTQDATMF-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₅
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.30322444 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.50

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
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.77%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.58%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.78%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.57%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.81%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.12%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.16%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.00%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.51%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.43%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.42%	89.00%

Plants that contains it

• Allium ampeloprasum
• Allium obliquum

Cross-Links

• PubChem: 73313119
• LOTUS: LTS0243569
• wikiData: Q104909985