3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,14-dihydroxy-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-carbaldehyde

Details

• Internal ID: 00a2b841-741f-42cd-817c-ebcc0648ab64
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,14-dihydroxy-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-carbaldehyde
• SMILES (Canonical): CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)O)C=O)O
• SMILES (Isomeric): CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)O)C=O)O
• InChI: InChI=1S/C34H50O15/c1-31-6-3-19-20(34(31,44)9-5-18(31)16-10-23(38)45-13-16)4-8-33(43)11-17(2-7-32(19,33)15-36)47-30-27(42)25(40)28(22(12-35)48-30)49-29-26(41)24(39)21(37)14-46-29/h10,15,17-22,24-30,35,37,39-44H,2-9,11-14H2,1H3
• InChI Key: YVUJBGBHENFTIJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₀O₁₅
• Molecular Weight: 698.80 g/mol
• Exact Mass: 698.31497088 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: -3.00

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	99.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.52%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.25%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.21%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.79%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.60%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.09%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.88%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.36%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.48%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.23%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.48%	95.89%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.03%	83.57%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.58%	91.71%
CHEMBL4208	P20618	Proteasome component C5	85.73%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.75%	96.77%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.97%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.25%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.90%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.93%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.71%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.60%	94.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.09%	92.32%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.02%	97.14%

Plants that contains it

• Ornithogalum nutans

Cross-Links

• PubChem: 162996451
• LOTUS: LTS0193002
• wikiData: Q105366009