[3-hydroxy-3,4,8,8a-tetramethyl-1-(3-methyl-2-oxobutanoyl)oxy-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate

Details

• Internal ID: 19639e61-343a-44c9-8caf-51b73c024ef5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [3-hydroxy-3,4,8,8a-tetramethyl-1-(3-methyl-2-oxobutanoyl)oxy-4-[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)OC(=O)C(=O)C(C)C)C
• SMILES (Isomeric): CC1=CCCC2C1(C(C(C(C2(C)C=CC3=CC(=O)OC3)(C)O)OC(=O)C4=CN=CC=C4)OC(=O)C(=O)C(C)C)C
• InChI: InChI=1S/C31H37NO8/c1-18(2)24(34)28(36)39-25-26(40-27(35)21-10-8-14-32-16-21)31(6,37)29(4,13-12-20-15-23(33)38-17-20)22-11-7-9-19(3)30(22,25)5/h8-10,12-16,18,22,25-26,37H,7,11,17H2,1-6H3
• InChI Key: HIVFEOLTCPRWLR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₇NO₈
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.25191714 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 4.00

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	96.30%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.58%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.56%	85.30%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL2535	P11166	Glucose transporter	92.28%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.98%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.40%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.85%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.63%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.58%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.03%	96.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.16%	88.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.70%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.65%	97.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.58%	95.71%
CHEMBL2996	Q05655	Protein kinase C delta	86.57%	97.79%
CHEMBL5028	O14672	ADAM10	85.30%	97.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.41%	94.80%
CHEMBL3524	P56524	Histone deacetylase 4	83.66%	92.97%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.62%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.79%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	82.62%	91.49%
CHEMBL4208	P20618	Proteasome component C5	82.61%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.07%	96.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.20%	97.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.05%	83.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.70%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.60%	92.62%

Plants that contains it

• Scutellaria barbata

Cross-Links

• PubChem: 75068720
• LOTUS: LTS0082793
• wikiData: Q105029045