ekeberin D4

Details

• Internal ID: ba5ba300-e084-412e-a574-b8b9861a59e7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol
• SMILES (Canonical): CC(=CCCC=C(C)CCC(C1(CCC(O1)C(C)(C)O)C)O)CCC(C2(CCC(O2)C(C)(C)O)C)O
• SMILES (Isomeric): C/C(=C\CC/C=C(/CC[C@@H](O)[C@]1(O[C@H](CC1)C(O)(C)C)C)\C)/CC[C@@H](O)[C@]2(O[C@H](CC2)C(O)(C)C)C
• InChI: InChI=1S/C30H54O6/c1-21(13-15-23(31)29(7)19-17-25(35-29)27(3,4)33)11-9-10-12-22(2)14-16-24(32)30(8)20-18-26(36-30)28(5,6)34/h11-12,23-26,31-34H,9-10,13-20H2,1-8H3/b21-11+,22-12+/t23-,24-,25-,26-,29+,30+/m1/s1
• InChI Key: PIXGUMZAPNRCDR-SFCCXYMXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₄O₆
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.39203944 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 4.60

Synonyms

• CHEMBL255488

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.25%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.79%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.85%	96.61%
CHEMBL2581	P07339	Cathepsin D	88.65%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.82%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.46%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.32%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	86.16%	94.73%
CHEMBL233	P35372	Mu opioid receptor	85.01%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.80%	97.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.59%	98.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.28%	95.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.94%	92.88%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.64%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.62%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.33%	96.77%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.28%	92.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.80%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.61%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.19%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.82%	93.04%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.17%	96.90%

Plants that contains it

• Ekebergia capensis

Cross-Links

• PubChem: 24800894
• LOTUS: LTS0234403
• wikiData: Q105209776