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

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
FenugreekHerbs and Spices PublicationsShow

Metabolism

No metabolism information available

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