Pharmakon1600-01500676

Details

• Internal ID: afe484de-a670-4286-8fd4-66dfda7c12ec
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(1R,3S,5S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O)O
• InChI: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17?,18+,19+,21?,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
• InChI Key: LPMXVESGRSUGHW-XPXORLBYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₁₂
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.28327683 g/mol
• Topological Polar Surface Area (TPSA): 207.00 Ų
• XlogP: -1.70

Synonyms

• Pharmakon1600-01500676
• Spectrum2_001084
• Spectrum3_001097
• Spectrum4_001926
• Spectrum5_000849
• BSPBio_002774
• KBioGR_002272
• DivK1c_000905
• SPECTRUM1500676
• SPBio_001128
• SCHEMBL18922524
• HMS502N07
• KBio1_000905
• KBio3_001994
• NINDS_000905
• HMS1921A22
• HMS2092I06
• CCG-39760
• NSC757425
• SDCCGMLS-0066608.P001
• IDI1_000905
• NCGC00178479-01
• NCGC00178479-02
• SBI-0051590.P003
• AB00052153_02
• SR-05000002064-1
• SR-05000002064-2
• BRD-A68930007-001-02-3
• BRD-A68930007-001-03-1

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	50.1 nM; 63.1 nM; 125.9 nM; 50.1 nM; 63.1 nM	Potency; Potency; Potency; Potency; Potency	via Super-PRED; via Super-PRED; via Super-PRED; via Super-PRED; via Super-PRED
CHEMBL1293278	O75496	Geminin	112.2 nM	Potency	via Super-PRED
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	100 nM; 39.8 nM	Potency; Potency	via Super-PRED; via Super-PRED
CHEMBL1293249	Q13887	Kruppel-like factor 5	164.55 nM	IC50	via Super-PRED
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	100 nM	Potency	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	31.6 nM	Potency	via Super-PRED
CHEMBL1293294	P51151	Ras-related protein Rab-9A	125.9 nM	Potency	via Super-PRED
CHEMBL1293232	Q16637	Survival motor neuron protein	251.2 nM; 100 nM	Potency; Potency	via Super-PRED; via Super-PRED
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	501.2 nM; 125.9 nM	Potency; Potency	via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.80%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.15%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.53%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.33%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.31%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.38%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.34%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.10%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.29%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.77%	97.25%
CHEMBL1871	P10275	Androgen Receptor	88.35%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.77%	92.94%
CHEMBL2581	P07339	Cathepsin D	86.22%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.15%	81.11%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.29%	91.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.54%	94.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.43%	93.04%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.36%	92.88%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.21%	86.00%

Plants that contains it

• Acokanthera oppositifolia
• Acokanthera schimperi
• Digitalis purpurea

Cross-Links

• PubChem: 12420
• LOTUS: LTS0128294
• wikiData: Q105155268