[(1R,2S,3R,4S,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate

Details

• Internal ID: 8720f3da-d235-49e1-b231-dc3ced539112
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [(1R,2S,3R,4S,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC1=CCCC2C1(C(C(C(C2(C)C=CC3=CC(=O)OC3)(C)O)OC(=O)C4=CN=CC=C4)O)C
• SMILES (Isomeric): CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CN=CC=C4)O)C
• InChI: InChI=1S/C26H31NO6/c1-16-7-5-9-19-24(2,11-10-17-13-20(28)32-15-17)26(4,31)22(21(29)25(16,19)3)33-23(30)18-8-6-12-27-14-18/h6-8,10-14,19,21-22,29,31H,5,9,15H2,1-4H3/b11-10+/t19-,21+,22+,24+,25+,26+/m1/s1
• InChI Key: RWNSVOOPOYYRLS-BJXKFWBCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₁NO₆
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.21513771 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 2.50

Synonyms

There are no found synonyms.

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.98%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.49%	99.23%
CHEMBL2581	P07339	Cathepsin D	91.93%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.21%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.88%	91.07%
CHEMBL2535	P11166	Glucose transporter	89.83%	98.75%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.57%	81.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.79%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.63%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.79%	91.49%
CHEMBL2996	Q05655	Protein kinase C delta	86.26%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.06%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.89%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.22%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.00%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.43%	95.89%
CHEMBL5028	O14672	ADAM10	83.36%	97.50%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	82.31%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.27%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.13%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.48%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.19%	98.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.97%	89.34%
CHEMBL3524	P56524	Histone deacetylase 4	80.65%	92.97%

Plants that contains it

• Scutellaria barbata

Cross-Links

• PubChem: 102296356
• LOTUS: LTS0064012
• wikiData: Q105246631