Lanicor

Details

• Internal ID: f7da0674-a124-4e6c-be7c-3aa96d864f68
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
• InChI: InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3
• InChI Key: LTMHDMANZUZIPE-UHFFFAOYSA-N
• Popularity: 11,360 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₄O₁₄
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.42960671 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 1.30

Synonyms

• 3-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• 3-(3-(5-(5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one
• RefChem:798432
• Cogoxin
• Digoxin Nativelle
• Coragoxine
• Lenoxicaps
• Neodioxanin
• Cardigox
• Digomal
• Lanikor
• Lanorale
• Purgoxin
• Grexin
• Digon
• Dokim
• 3-{[2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide
• NSC 95100
• Lanoxine-PG
• 12.beta.-Hydroxydigitoxin
• CHEMBL20692
• SCHEMBL126382
• DTXSID10860258
• LTMHDMANZUZIPE-UHFFFAOYSA-N
• BBL033712
• STL372822
• AKOS025247958
• NCGC00248443-01
• VS-12230
• DB-045400
• D6003
• AP-163/40806811
• 1380169-08-3
• 3-((2,6-Dideoxy-4-O-[2,6-dideoxy-4-O-(2,6-dideoxyhexopyranosyl)hexopyranosyl]hexopyranosyl)oxy)-12,14-dihydroxycard-20(22)-enolide, (3.beta.,5.beta.,12.beta.)- #
• 3-[(O-2,6-Dideoxyhexopyranosyl-(1a4)-O-2,6-dideoxyhexopyranosyl-(1a4)-2,6-dideoxyhexopyranosyl)oxy]-12,14-dihydroxycard-20(22)-enolide
• 3-[3-[5-[5-(4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• 3.beta.-[(O-2,6-Dideoxy-.beta.-D-ribo-hexopyranosyl-(1.->.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.->.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-12.beta.,14-dihydroxy-5.beta.-card-20(22)-enolide
• 4-(3-((5-((5-((4,5-dihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)-12,14-dihydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)furan-2(5h)-one
• 4-(7-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)-2,5-dihydrofuran-2-one
• Card-20(22)-enolide, 3-((O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3.beta.,5.beta.,12.beta.)-
• Card-20(22)-enolide, 3-[(O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3.beta.,5.beta.,12.beta.)-
• Card-20(22)-enolide, 3-[(O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.->.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.->.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3.beta.,5.beta.,12.beta.)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4096	P04637	Cellular tumor antigen p53	158.5 nM; 79.4 nM	Potency; Potency	via Super-PRED; via Super-PRED
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	125.9 nM	Potency	via Super-PRED
CHEMBL1293277	O15118	Niemann-Pick C1 protein	223.9 nM	Potency	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	20 nM; 562.3 nM	Potency; Potency	via Super-PRED; via Super-PRED
CHEMBL1293294	P51151	Ras-related protein Rab-9A	223.9 nM	Potency	via Super-PRED
CHEMBL1807	P05023	Sodium/potassium-transporting ATPase alpha-1 chain	290 nM	IC50	via Super-PRED
CHEMBL1293232	Q16637	Survival motor neuron protein	794.3 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.73%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.93%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.14%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.17%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.85%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.81%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.46%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.76%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.40%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.25%	89.00%
CHEMBL1871	P10275	Androgen Receptor	85.95%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.57%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.36%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	83.15%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.81%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.18%	97.33%

Plants that contains it

• Digitalis purpurea

Cross-Links

• PubChem: 3062
• LOTUS: LTS0193023
• wikiData: Q105157023