Chloranthalactone C

Details

• Internal ID: 4d410b0c-9010-41dc-99b7-35fd6e3c7a0a
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: [(1S,9S,10R,12S,13R)-4,9-dimethyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate
• SMILES (Canonical): CC1=C2CC3C(C4CC4C3(C=C2OC1=O)C)COC(=O)C
• SMILES (Isomeric): CC1=C2C[C@H]3[C@@H]([C@H]4C[C@H]4[C@@]3(C=C2OC1=O)C)COC(=O)C
• InChI: InChI=1S/C17H20O4/c1-8-10-4-14-12(7-20-9(2)18)11-5-13(11)17(14,3)6-15(10)21-16(8)19/h6,11-14H,4-5,7H2,1-3H3/t11-,12-,13-,14+,17+/m1/s1
• InChI Key: AFQYMJMJVURITP-MAKQCAJESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.40

Synonyms

• CHEMBL4165759
• Q54806973

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	96.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.59%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.88%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.43%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.30%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.05%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.38%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.35%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	87.83%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.74%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.37%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.55%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.49%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	85.75%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.56%	89.00%
CHEMBL5028	O14672	ADAM10	84.06%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.60%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.74%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.84%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.69%	100.00%

Plants that contains it

• Chloranthus serratus

Cross-Links

• PubChem: 14239912
• LOTUS: LTS0123502
• wikiData: Q54806973