[(2S,3R,4R,5S,6S)-2-[[(3S,5R,8R,9S,10R,13R,14S,16R,17R)-10-formyl-14,16-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate

Details

• Internal ID: 4ac255dc-eda1-40f0-92b7-493956c8149b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [(2S,3R,4R,5S,6S)-2-[[(3S,5R,8R,9S,10R,13R,14S,16R,17R)-10-formyl-14,16-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C=O)O)OC(=O)C)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C=O)O)OC(=O)C)O
• InChI: InChI=1S/C31H44O11/c1-15-25(36)27(41-16(2)33)26(37)28(40-15)42-19-6-9-30(14-32)18(11-19)4-5-21-20(30)7-8-29(3)24(17-10-23(35)39-13-17)22(34)12-31(21,29)38/h10,14-15,18-22,24-28,34,36-38H,4-9,11-13H2,1-3H3/t15-,18+,19-,20-,21+,22+,24-,25-,26+,27+,28+,29+,30+,31-/m0/s1
• InChI Key: BUBPTWFMZRXWHV-HPYHPJTQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₄O₁₁
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.28836222 g/mol
• Topological Polar Surface Area (TPSA): 169.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.36%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.51%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.95%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.49%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	94.44%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.32%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.37%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.00%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.03%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.81%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.30%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.34%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.99%	92.94%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.94%	81.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.26%	97.36%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.14%	91.07%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.42%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.31%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.40%	95.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.98%	93.04%
CHEMBL2039	P27338	Monoamine oxidase B	81.18%	92.51%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.00%	94.62%
CHEMBL2581	P07339	Cathepsin D	80.65%	98.95%

Plants that contains it

• Adonis vernalis

Cross-Links

• PubChem: 162942718
• LOTUS: LTS0193544
• wikiData: Q104946004