Chlorajapolide C, (rel)-

Details

• Internal ID: 8d954f2f-9cf9-45a3-806c-fb6a385005a5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (7S,9S,10R,12S)-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one
• SMILES (Canonical): CC1=C2CC3=C(C4CC4C3(CC2OC1=O)C)CO
• SMILES (Isomeric): CC1=C2CC3=C([C@H]4C[C@H]4[C@@]3(C[C@@H]2OC1=O)C)CO
• InChI: InChI=1S/C15H18O3/c1-7-8-3-12-10(6-16)9-4-11(9)15(12,2)5-13(8)18-14(7)17/h9,11,13,16H,3-6H2,1-2H3/t9-,11-,13+,15+/m1/s1
• InChI Key: MTQDWDRXGBDENC-RNKJKDHYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.60

Synonyms

• CHEBI:70173
• Chlorajapolide C
• CHEMBL1669180
• Q27138514

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	94.36%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.06%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.40%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.76%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.59%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	86.16%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.12%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	81.11%	95.38%

Plants that contains it

• Chloranthus serratus

Cross-Links

• PubChem: 50993899
• NPASS: NPC321385
• ChEMBL: CHEMBL1669180
• LOTUS: LTS0268703
• wikiData: Q27138514