precursor

Showing entry for Demissine

Identification

PhytoHub ID
PHUB000849
Name
Demissine
Systematic Name
Not Available
Synonyms
  • beta-Demissidine glycoside
CAS Number
Not Available
Average Mass
1018.201
Monoisotopic Mass
1017.550844077
Chemical Formula
C50H83NO20
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,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracosan-7-yl]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
KWRYHKRVKRBBBU-RDQTZTQHSA-N
InChI Identifier
InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/t20-,21+,22-,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-/m0/s1
SMILES
C[C@@H]1[C@@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.63e+00 g/l
LogS (ALOGPS)
-2.80
LogP (ALOGPS)
0.24
Hydrogen Acceptors
21
Hydrogen Donors
12
Rotatable Bond Count
11
Polar Surface Area
319.84000000000003
Refractivity
243.69810000000004
Polarizability
109.67257018923817
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
12.422294078442892
pKa (strongest acidic)
11.69163135952237
Number of Rings
10
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Alkaloids
Sub-class
Steroid alkaloids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Steroids and steroid derivatives
Super-class
Lipids and lipid-like molecules
Sub-class
Steroidal glycosides
Direct Parent Name
Steroidal saponins
Alternative Parent Names
["Acetals", "Alkaloids and derivatives", "Azacyclic compounds", "Azasteroids and derivatives", "Diterpene glycosides", "Diterpenoids", "Hydrocarbon derivatives", "Indolizidines", "N-alkylpyrrolidines", "O-glycosyl compounds", "Oligosaccharides", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Piperidines", "Polyols", "Primary alcohols", "Secondary alcohols", "Solanidines and derivatives", "Trialkylamines"]
External Descriptor Annotations
["Steroidal alkaloids", "steroid saponin"]
Substituent Names
["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkaloid or derivatives", "Amine", "Azacycle", "Azasteroid", "Diterpene glycoside", "Diterpenoid", "Glycosyl compound", "Hydrocarbon derivative", "Indolizidine", "N-alkylpyrrolidine", "O-glycosyl compound", "Oligosaccharide", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Piperidine", "Polyol", "Primary alcohol", "Pyrrolidine", "Secondary alcohol", "Solanidane skeleton", "Steroidal alkaloid", "Steroidal saponin", "Terpene glycoside", "Tertiary aliphatic amine", "Tertiary amine"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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