Identification

PhytoHub ID
PHUB000019
Name
Trigonelloside C
Systematic Name
Not Available
Synonyms
  • Asparasaponin I
CAS Number
Not Available
Average Mass
1049.211
Monoisotopic Mass
1048.545424345
Chemical Formula
C51H84O22
IUPAC Name
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
InChI Key
LVTJOONKWUXEFR-AHSFMQEVNA-N
InChI Identifier
InChI=1/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21-,22-,23-,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+/s2
SMILES
C[[email protected]@H](CC[[email protected]@]1(O)O[[email protected]]2C[[email protected]]3[[email protected]@H]4CC=C5C[[email protected]](CC[[email protected]]5(C)[[email protected]]4CC[[email protected]]3(C)[[email protected]]2[[email protected]@H]1C)O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O[[email protected]@H]2O[[email protected]@H](C)[[email protected]](O)[[email protected]@H](O)[[email protected]]2O)[[email protected]](O)[[email protected]]1O[[email protected]@H]1O[[email protected]@H](C)[[email protected]](O)[[email protected]@H](O)[[email protected]]1O)CO[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O
Structure

Calculated Properties

Solubility (ALOGPS)
8.96e-01 g/l
LogS (ALOGPS)
-3.07
LogP (ALOGPS)
-0.22
Hydrogen Acceptors
22
Hydrogen Donors
13
Rotatable Bond Count
14
Polar Surface Area
346.0600000000001
Refractivity
250.3418000000001
Polarizability
111.45357802935351
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6765054853651766
pKa (strongest acidic)
11.505555253225195
Number of Rings
9
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Precursor

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
FenugreekHerbs and Spices PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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