Chloraeudolide, (rel)-

Details

• Internal ID: 7cc3ee87-a49b-4b74-b2b1-2efaecf1a1d4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
• SMILES (Canonical): CC1=C2CC3C(CCC(C3(CC2(OC1=O)O)C)O)(C)O
• SMILES (Isomeric): CC1=C2C[C@H]3[C@](CC[C@H]([C@@]3(C[C@@]2(OC1=O)O)C)O)(C)O
• InChI: InChI=1S/C15H22O5/c1-8-9-6-10-13(2,7-15(9,19)20-12(8)17)11(16)4-5-14(10,3)18/h10-11,16,18-19H,4-7H2,1-3H3/t10-,11-,13-,14-,15+/m1/s1
• InChI Key: BWOFLNFAFOQHRS-BBIZWXPBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.20

Synonyms

• CHEBI:70178
• Chloraeudolide
• CHEMBL1669185
• Q27138519

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.48%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.89%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.35%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.71%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.41%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.53%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.51%	100.00%
CHEMBL1871	P10275	Androgen Receptor	84.67%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.07%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.92%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.33%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.28%	82.69%

Plants that contains it

• Chloranthus serratus
• Curcuma wenyujin
• Miliusa balansae

Cross-Links

• PubChem: 50993975
• NPASS: NPC78594
• ChEMBL: CHEMBL1669185
• LOTUS: LTS0128309
• wikiData: Q27138519