[(1S,3R,5S,6R,8R,10S,12R,14R,15S,18R,19R,20R,22S,23R)-14-formyl-5,6,22-trihydroxy-8,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate

Details

• Internal ID: 034c6306-e603-46b7-abb0-dc88b0b9331a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [(1S,3R,5S,6R,8R,10S,12R,14R,15S,18R,19R,20R,22S,23R)-14-formyl-5,6,22-trihydroxy-8,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate
• SMILES (Canonical): CC1CC(C2(C(O1)OC3CC4(C(CCC5C4CCC6(C5(CC(C6C7=CC(=O)OC7)OC(=O)C)O)C)CC3O2)C=O)O)O
• SMILES (Isomeric): C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@]4([C@@H](CC[C@@H]5[C@@H]4CC[C@]6([C@@]5(C[C@H]([C@@H]6C7=CC(=O)OC7)OC(=O)C)O)C)C[C@H]3O2)C=O)O)O
• InChI: InChI=1S/C31H42O11/c1-15-8-24(34)31(37)27(39-15)41-22-11-29(14-32)18(10-21(22)42-31)4-5-20-19(29)6-7-28(3)26(17-9-25(35)38-13-17)23(40-16(2)33)12-30(20,28)36/h9,14-15,18-24,26-27,34,36-37H,4-8,10-13H2,1-3H3/t15-,18+,19+,20-,21-,22-,23-,24-,26+,27+,28-,29-,30+,31+/m1/s1
• InChI Key: GLRZOKRBGCLPAP-UGLGPMQLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₁
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.27271215 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 0.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.22%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.99%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.31%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.87%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.99%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.95%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.19%	85.14%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.98%	81.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.98%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.66%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.61%	93.40%
CHEMBL4208	P20618	Proteasome component C5	86.70%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.21%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.83%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.55%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.21%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.70%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.66%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	83.60%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.41%	97.28%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.56%	94.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.42%	93.04%
CHEMBL5028	O14672	ADAM10	81.38%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.39%	95.71%

Plants that contains it

• Asclepias curassavica

Cross-Links

• PubChem: 162966947
• LOTUS: LTS0227317
• wikiData: Q105011229