Hypargenin E

Details

• Internal ID: 731520a9-dba0-4f06-b25e-b388d84a2644
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4aS,10R,10aS)-8,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-4-one
• SMILES (Canonical): CC(C)C1=C(C2=C(C=C1)C3(C(C(C2)O)C(CCC3=O)(C)C)C)O
• SMILES (Isomeric): CC(C)C1=C(C2=C(C=C1)[C@@]3([C@@H]([C@@H](C2)O)C(CCC3=O)(C)C)C)O
• InChI: InChI=1S/C20H28O3/c1-11(2)12-6-7-14-13(17(12)23)10-15(21)18-19(3,4)9-8-16(22)20(14,18)5/h6-7,11,15,18,21,23H,8-10H2,1-5H3/t15-,18+,20+/m1/s1
• InChI Key: WGKAHSPNQGHVFU-BPAFIMBUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.70

Synonyms

• CHEMBL447042

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	99.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.36%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.58%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.96%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.25%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.23%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.06%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.76%	99.15%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	87.67%	85.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.19%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	83.74%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.54%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.46%	85.30%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.85%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.49%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.38%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.75%	95.89%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.20%	95.00%

Plants that contains it

• Salvia hypargeia

Cross-Links

• PubChem: 14239569
• LOTUS: LTS0175758
• wikiData: Q105304576