(8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(1R,2R,4R,6S)-1,6-dimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-17-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one

Details

• Internal ID: 92b1e01b-3f8d-46a8-b680-b55a526f9b31
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(1R,2R,4R,6S)-1,6-dimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-17-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one
• SMILES (Canonical): CC(C1CC2(C(O2)(C(O1)OC3C(C(C(C(O3)CO)O)O)O)C)C)C4(CCC5C4(CCC6C5CC=C7C6(C(=O)C=CC7)C)C)O
• SMILES (Isomeric): C[C@H]([C@H]1C[C@]2([C@@](O2)([C@H](O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C)[C@]4(CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(C(=O)C=CC7)C)C)O
• InChI: InChI=1S/C34H50O10/c1-17(22-15-31(3)33(5,44-31)29(42-22)43-28-27(39)26(38)25(37)23(16-35)41-28)34(40)14-12-20-19-10-9-18-7-6-8-24(36)32(18,4)21(19)11-13-30(20,34)2/h6,8-9,17,19-23,25-29,35,37-40H,7,10-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28+,29-,30+,31+,32+,33+,34+/m1/s1
• InChI Key: YLFSQXACNXUGHD-AGGJGHEYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₀O₁₀
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.34039779 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 1.90

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
CHEMBL220	P22303	Acetylcholinesterase	98.36%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.52%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.37%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.34%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.06%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.80%	96.77%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.36%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.91%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.73%	95.93%
CHEMBL2581	P07339	Cathepsin D	90.59%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.62%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	87.93%	94.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.41%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.40%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.05%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.03%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.96%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.28%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.12%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.69%	94.73%
CHEMBL4208	P20618	Proteasome component C5	82.69%	90.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.41%	95.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.00%	91.07%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.88%	90.71%

Plants that contains it

• Solanum capsicoides

Cross-Links

• PubChem: 101114280
• LOTUS: LTS0079403
• wikiData: Q105350108