3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Details

• Internal ID: 235d6825-e88c-4323-bef4-1c0cbaa1986d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-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(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C35H54O13/c1-17-30(48-31-29(41)28(40)27(39)24(15-36)47-31)23(37)13-26(45-17)46-19-4-8-32(2)21-5-9-33(3)20(18-12-25(38)44-16-18)7-11-35(33,43)22(21)6-10-34(32,42)14-19/h12,17,19-24,26-31,36-37,39-43H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28+,29-,30-,31+,32-,33-,34+,35+/m1/s1
• InChI Key: ZOSJMTBTUZXPSR-YLGHRFGMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₃
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.35644177 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -0.80

Synonyms

• CHEMBL508079

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	98.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.50%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.74%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.62%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.24%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.44%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.13%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	92.98%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.36%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.19%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.07%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.30%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.01%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.25%	96.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.06%	96.00%
CHEMBL4208	P20618	Proteasome component C5	81.80%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.09%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.00%	82.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.37%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.28%	89.00%

Plants that contains it

• Corchorus olitorius
• Streptocaulon juventas

Cross-Links

• PubChem: 44566921
• NPASS: NPC475556
• ChEMBL: CHEMBL508079
• LOTUS: LTS0164402
• wikiData: Q105380687