[3-hydroxy-3,4,8,8a-tetramethyl-4-(6-oxo-3,4-dihydro-2H-furo[2,3-c]furan-2-yl)-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate

Details

• Internal ID: 36d3969f-52d1-413d-91d5-f0e76d0f4a71
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [3-hydroxy-3,4,8,8a-tetramethyl-4-(6-oxo-3,4-dihydro-2H-furo[2,3-c]furan-2-yl)-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC1=CCCC2C1(C(C(C(C2(C)C3CC4=C(O3)C(=O)OC4)(C)O)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)C
• SMILES (Isomeric): CC1=CCCC2C1(C(C(C(C2(C)C3CC4=C(O3)C(=O)OC4)(C)O)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)C
• InChI: InChI=1S/C32H34N2O8/c1-18-8-5-11-22-30(18,2)25(41-27(35)19-9-6-12-33-15-19)26(42-28(36)20-10-7-13-34-16-20)32(4,38)31(22,3)23-14-21-17-39-29(37)24(21)40-23/h6-10,12-13,15-16,22-23,25-26,38H,5,11,14,17H2,1-4H3
• InChI Key: SWHUWIGLVRXJBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₄N₂O₈
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.23151605 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 3.30

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
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.21%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	95.19%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.93%	86.33%
CHEMBL2535	P11166	Glucose transporter	93.37%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.32%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.30%	94.80%
CHEMBL2581	P07339	Cathepsin D	89.36%	98.95%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	89.13%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.22%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.95%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.26%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.92%	85.14%
CHEMBL5028	O14672	ADAM10	84.05%	97.50%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.73%	81.11%
CHEMBL4208	P20618	Proteasome component C5	83.30%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.19%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.17%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	82.54%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.39%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.28%	97.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.11%	98.75%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.02%	86.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.55%	91.24%
CHEMBL1951	P21397	Monoamine oxidase A	80.91%	91.49%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.73%	97.53%

Plants that contains it

• Scutellaria barbata

Cross-Links

• PubChem: 74065554
• LOTUS: LTS0062918
• wikiData: Q105262685