Dehydrocommersonine

Details

• Internal ID: 7258233b-7c0a-45ce-8e2d-17793ed7bc49
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C51H83NO21/c1-20-5-8-27-21(2)33-28(52(27)15-20)14-26-24-7-6-22-13-23(9-11-50(22,3)25(24)10-12-51(26,33)4)66-46-42(65)39(62)43(32(19-56)70-46)71-49-45(73-48-41(64)38(61)35(58)30(17-54)68-48)44(36(59)31(18-55)69-49)72-47-40(63)37(60)34(57)29(16-53)67-47/h6,20-21,23-49,53-65H,5,7-19H2,1-4H3/t20-,21+,23-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45+,46+,47-,48-,49-,50-,51-/m0/s1
• InChI Key: PNSNMPAXFQRVOV-LUBYFOPBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₃NO₂₁
• Molecular Weight: 1046.20 g/mol
• Exact Mass: 1045.54575866 g/mol
• Topological Polar Surface Area (TPSA): 340.00 Ų
• XlogP: -0.80

Synonyms

• Didehydrocommersonine
• 5,6-Didehydrocommersonine
• 8ORO1FQM8B
• UNII-8ORO1FQM8B
• 65428-74-2
• (3beta)-Solanid-5-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->3))-o-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside
• beta-D-Galactopyranoside, (3beta)-solanid-5-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->3))-o-beta-D-glucopyranosyl-(1->4)-
• Q27896873
• (3.BETA.)-SOLANID-5-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-.BETA.-D-GALACTOPYRANOSIDE
• .BETA.-D-GALACTOPYRANOSIDE, (3.BETA.)-SOLANID-5-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-

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	99.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.57%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.05%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.88%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	95.50%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.53%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.37%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.51%	100.00%
CHEMBL2581	P07339	Cathepsin D	91.48%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.26%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.08%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	86.83%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.79%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.82%	95.89%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.91%	98.46%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.29%	96.90%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.27%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.26%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.60%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.13%	100.00%

Plants that contains it

• Solanum chacoense
• Solanum commersonii

Cross-Links

• PubChem: 101699426
• LOTUS: LTS0082757
• wikiData: Q27896873