Deoxytrillenoside A

Details

• Internal ID: e60a9ec2-447e-46e7-b779-7512749e3cf0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (1R,3'S,4R,4'R,5'S,6S,7S,8R,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3',4',16-trihydroxy-5',7,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one
• InChI: InChI=1S/C47H70O23/c1-16-11-64-47(39(58)29(16)52)17(2)27-22-7-8-23-21(28(22)32(55)36(27)70-47)6-5-19-9-20(49)10-26(45(19,23)4)66-43-38(35(25(51)13-62-43)67-41-33(56)31(54)24(50)12-61-41)69-42-34(57)37(30(53)18(3)65-42)68-44-40(59)46(60,14-48)15-63-44/h5,16-18,20-21,23-27,29-31,33-44,48-54,56-60H,6-15H2,1-4H3/t16-,17-,18-,20+,21+,23-,24+,25-,26+,27+,29+,30-,31-,33+,34+,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-,45-,46+,47-/m0/s1
• InChI Key: DTEXDRWNOZAWNZ-TVBPKDTLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₀O₂₃
• Molecular Weight: 1003.00 g/mol
• Exact Mass: 1002.43078848 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: -4.70

Synonyms

• 77658-50-5
• 18-Norspirosta-5,13-dien-15-one, 1-[(O-D-apio-beta-D-furanosyl-(1-->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-alpha-L-arabinopyranosyl)oxy]-3,23,24-trihydroxy-, (1beta,3beta,23S,24R,25S)-
• DTXSID301098528
• (1I(2),3I(2),23S,24R,25S)-1-[(O-D-Apio-I(2)-D-furanosyl-(1a3)-O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[I(2)-D-xylopyranosyl-(1a3)]-I+/--L-arabinopyranosyl)oxy]-3,23,24-trihydroxy-18-norspirosta-5,13-dien-15-one

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
CHEMBL226	P30542	Adenosine A1 receptor	99.18%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.18%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.87%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.37%	97.09%
CHEMBL2581	P07339	Cathepsin D	95.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.47%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.38%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.95%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.42%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.88%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.21%	92.88%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.10%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.83%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.74%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.68%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.84%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.69%	91.07%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.45%	92.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.75%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.02%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.38%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.42%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.78%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	80.83%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101756010
• LOTUS: LTS0068708
• wikiData: Q104988246