Schisandilactone E

Details

• Internal ID: e130c8da-284b-4135-929b-f4d75dace602
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione
• SMILES (Canonical): CC1=CC(OC1=O)C2C3C(C(=O)CC45CC67C(CCC4C(C3(O5)O)O)C(OC6CC(=O)O7)(C)CO)(C(=O)C2(C)O)C
• SMILES (Isomeric): CC1=C[C@H](OC1=O)[C@@H]2[C@H]3[C@](C(=O)C[C@]45C[C@@]67[C@@H](CC[C@@H]4[C@H]([C@]3(O5)O)O)[C@](O[C@@H]6CC(=O)O7)(C)CO)(C(=O)[C@]2(C)O)C
• InChI: InChI=1S/C29H36O12/c1-12-7-14(38-22(12)34)19-20-25(3,23(35)26(19,4)36)16(31)9-27-10-28-15(6-5-13(27)21(33)29(20,37)41-27)24(2,11-30)39-17(28)8-18(32)40-28/h7,13-15,17,19-21,30,33,36-37H,5-6,8-11H2,1-4H3/t13-,14+,15+,17-,19-,20+,21-,24+,25+,26-,27+,28-,29+/m1/s1
• InChI Key: WCKMMTKBFVRBSL-OOMVBABASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₁₂
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.22067658 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: -1.40

Synonyms

• CHEMBL1215354

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
CHEMBL1937	Q92769	Histone deacetylase 2	96.50%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.36%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.42%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.63%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.72%	86.33%
CHEMBL325	Q13547	Histone deacetylase 1	90.70%	95.92%
CHEMBL2581	P07339	Cathepsin D	90.57%	98.95%
CHEMBL3837	P07711	Cathepsin L	88.93%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.65%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.37%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.16%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.49%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.13%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.89%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.84%	93.99%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.09%	90.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.51%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.19%	97.25%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.18%	95.83%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.59%	93.04%
CHEMBL4208	P20618	Proteasome component C5	81.26%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.02%	96.95%

Plants that contains it

• Schisandra propinqua

Cross-Links

• PubChem: 46918830
• LOTUS: LTS0269922
• wikiData: Q105301822