8-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one

Details

• Internal ID: 6d08b088-ba63-4a31-8385-a4b7df041d30
• Taxonomy: Alkaloids and derivatives > Indolonaphthyridine alkaloids
• IUPAC Name: 8-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
• SMILES (Canonical): C1C(C(C(O1)OC2C(C(C(OC2OC3=CN=C4C=CC(=O)N5C4=C3C6=CC=CC=C65)CO)O)O)O)(CO)O
• SMILES (Isomeric): C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CN=C4C=CC(=O)N5C4=C3C6=CC=CC=C65)CO)O)O)O)(CO)O
• InChI: InChI=1S/C25H26N2O11/c28-8-15-19(31)20(32)21(38-24-22(33)25(34,9-29)10-35-24)23(37-15)36-14-7-26-12-5-6-16(30)27-13-4-2-1-3-11(13)17(14)18(12)27/h1-7,15,19-24,28-29,31-34H,8-10H2/t15-,19-,20+,21-,22+,23-,24+,25-/m1/s1
• InChI Key: XGGJLRIJRXMGJK-LEHRWSAJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆N₂O₁₁
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.15365965 g/mol
• Topological Polar Surface Area (TPSA): 193.00 Ų
• XlogP: -1.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.96%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.65%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.19%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.62%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.17%	97.36%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	93.69%	95.83%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.37%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.65%	99.23%
CHEMBL2581	P07339	Cathepsin D	91.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.52%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.81%	86.33%
CHEMBL3524	P56524	Histone deacetylase 4	89.52%	92.97%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.40%	94.45%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	88.67%	89.44%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.75%	94.62%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	87.69%	85.49%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.25%	90.08%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.80%	97.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.24%	97.09%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	85.03%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	84.26%	94.75%
CHEMBL3384	Q16512	Protein kinase N1	83.42%	80.71%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.38%	94.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.10%	95.89%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	82.95%	88.00%
CHEMBL4208	P20618	Proteasome component C5	81.70%	90.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.30%	83.57%
CHEMBL255	P29275	Adenosine A2b receptor	80.31%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	80.01%	94.73%

Plants that contains it

• Ailanthus altissima

Cross-Links

• PubChem: 118729952
• LOTUS: LTS0103565
• wikiData: Q105327590