Chloranthalactone E

Details

• Internal ID: 4777c1f1-e5d0-49a4-8c3c-76fdc08bae49
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (1S,7R,8S,9S,10R,12S)-7,8-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
• SMILES (Canonical): CC1=C2CC3C(=C)C4CC4C3(C(C2(OC1=O)O)O)C
• SMILES (Isomeric): CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@@H]([C@@]2(OC1=O)O)O)C
• InChI: InChI=1S/C15H18O4/c1-6-8-4-11(8)14(3)9(6)5-10-7(2)12(16)19-15(10,18)13(14)17/h8-9,11,13,17-18H,1,4-5H2,2-3H3/t8-,9+,11-,13+,14-,15-/m1/s1
• InChI Key: LJLXBYGPGVKTBK-NRLMIDHWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.40

Synonyms

• 73215-92-6
• CHEMBL3952211
• HY-N10865
• AKOS040762598
• FS-6866
• CS-0637300
• (1S,7R,8S,9S,10R,12S)-7,8-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one

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	95.80%	91.11%
CHEMBL240	Q12809	HERG	93.67%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.62%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.67%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.63%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.87%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.70%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.21%	89.00%
CHEMBL1902	P62942	FK506-binding protein 1A	84.58%	97.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.29%	99.23%
CHEMBL1871	P10275	Androgen Receptor	81.25%	96.43%

Plants that contains it

• Sarcandra glabra

Cross-Links

• PubChem: 131676069
• LOTUS: LTS0086395
• wikiData: Q104402298