2-(1-hydroxybut-2-en-2-yl)-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-4-one

Details

• Internal ID: 3fef6e40-4bb7-4d95-9a3c-8044c9074cf7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-(1-hydroxybut-2-en-2-yl)-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-4-one
• SMILES (Canonical): CC=C(CO)C1=CC(=O)N2CCC3=C(C2=C1)NC4=C3C=CC=C4OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): CC=C(CO)C1=CC(=O)N2CCC3=C(C2=C1)NC4=C3C=CC=C4OC5C(C(C(C(O5)CO)O)O)O
• InChI: InChI=1S/C25H28N2O8/c1-2-12(10-28)13-8-16-20-15(6-7-27(16)19(30)9-13)14-4-3-5-17(21(14)26-20)34-25-24(33)23(32)22(31)18(11-29)35-25/h2-5,8-9,18,22-26,28-29,31-33H,6-7,10-11H2,1H3
• InChI Key: DAFXFTIFCFNTII-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈N₂O₈
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.18456586 g/mol
• Topological Polar Surface Area (TPSA): 156.00 Ų
• XlogP: 0.00

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
CHEMBL220	P22303	Acetylcholinesterase	99.54%	94.45%
CHEMBL2581	P07339	Cathepsin D	98.16%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.98%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.90%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.67%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.81%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.25%	89.00%
CHEMBL2535	P11166	Glucose transporter	91.58%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.90%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.65%	95.83%
CHEMBL4040	P28482	MAP kinase ERK2	88.38%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.53%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.27%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.86%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.66%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.11%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.35%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.66%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.40%	97.25%

Plants that contains it

• Nauclea officinalis

Cross-Links

• PubChem: 74337038
• LOTUS: LTS0170828
• wikiData: Q104973516