Chlorajaposide, (rel)-

Details

• Internal ID: e823fc7b-b620-4745-9b8d-5eb0cdd998ed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
• InChI: InChI=1S/C21H28O8/c1-8-10-4-13(10)20(3)7-21(12(5-11(8)20)9(2)18(26)28-21)29-19-17(25)16(24)15(23)14(6-22)27-19/h10-11,13-17,19,22-25H,1,4-7H2,2-3H3/t10-,11+,13-,14-,15-,16+,17-,19+,20-,21-/m1/s1
• InChI Key: DIHJSNVGGKCCRW-IFIACUTQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₈
• Molecular Weight: 408.40 g/mol
• Exact Mass: 408.17841785 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: -0.20

Synonyms

• CHEBI:70176
• Chlorajaposide
• CHEMBL1669183
• SCHEMBL30190069
• Q27138517

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	96.78%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.67%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.55%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.74%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.55%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	90.39%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	87.78%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.09%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.50%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.87%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.70%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.62%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.22%	95.83%
CHEMBL2581	P07339	Cathepsin D	82.04%	98.95%
CHEMBL4530	P00488	Coagulation factor XIII	80.61%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.35%	100.00%

Plants that contains it

• Chloranthus serratus

Cross-Links

• PubChem: 53316475
• NPASS: NPC85670
• ChEMBL: CHEMBL1669183
• LOTUS: LTS0025815
• wikiData: Q27138517