(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid

Details

• Internal ID: 78571680-71cd-4736-b1d6-f7fdd6c59c0e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C(=O)O)OC)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)OC)O
• InChI: InChI=1S/C30H44O10/c1-16-25(32)22(37-3)13-24(39-16)40-18-4-10-29(26(33)34)20-5-8-27(2)19(17-12-23(31)38-15-17)7-11-30(27,36)21(20)6-9-28(29,35)14-18/h12,16,18-22,24-25,32,35-36H,4-11,13-15H2,1-3H3,(H,33,34)/t16-,18+,19-,20+,21-,22+,24+,25-,27-,28+,29-,30+/m1/s1
• InChI Key: LVJBDPRLUSORMZ-BWYNRVMNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₁₀
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.29344760 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 0.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.56%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.49%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.69%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.42%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.34%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.31%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.52%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.82%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.05%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.43%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.18%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.41%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	83.34%	92.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.29%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.26%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.15%	90.00%
CHEMBL2581	P07339	Cathepsin D	80.41%	98.95%

Plants that contains it

• Strophanthus hispidus

Cross-Links

• PubChem: 3048382
• LOTUS: LTS0208666
• wikiData: Q76152570