ludongnin J

Details

• Internal ID: b7ab9149-4ea7-463c-9e1e-4b86e76a6dee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (1'S,3R,3aR,4R,6'S,7aR,9'R)-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione
• SMILES (Canonical): CC12CCCC3(C1C(OC2)OC)COC(=O)C45C3CCC(C4)C(=C)C5=O
• SMILES (Isomeric): C[C@@]12CCC[C@@]3([C@@H]1[C@@H](OC2)OC)COC(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O
• InChI: InChI=1S/C21H28O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h13-15,17H,1,4-11H2,2-3H3/t13-,14+,15-,17-,19+,20-,21+/m1/s1
• InChI Key: USNFPPCRYZXOPG-NZMLZKADSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₅
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.19367399 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.30

Synonyms

• CHEMBL513646

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.92%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.21%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.79%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.90%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.64%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.94%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.78%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.39%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	88.97%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.27%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.01%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.49%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	86.47%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.05%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	84.74%	95.38%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	84.46%	95.53%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.27%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.91%	95.71%
CHEMBL204	P00734	Thrombin	83.75%	96.01%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.74%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.10%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.71%	94.78%
CHEMBL1871	P10275	Androgen Receptor	80.82%	96.43%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.62%	94.00%

Plants that contains it

• Isodon rubescens

Cross-Links

• PubChem: 10089928
• LOTUS: LTS0128096
• wikiData: Q105278343