precursor

Showing entry for Isogomphrenin I

Identification

PhytoHub ID
PHUB000430
Name
Isogomphrenin I
Systematic Name
Not Available
Synonyms
  • isobetanidin 6-O-beta-glucoside
CAS Number
Not Available
Average Mass
550.473
Monoisotopic Mass
550.143488905
Chemical Formula
C24H26N2O13
IUPAC Name
(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate
InChI Key
YUDKHXMQDKVDGU-RYGANQNKSA-N
InChI Identifier
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC3=C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@@H](NC(=C3)C(O)=O)C(O)=O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.78e-01 g/l
LogS (ALOGPS)
-3.10
LogP (ALOGPS)
0.26
Hydrogen Acceptors
14
Hydrogen Donors
8
Rotatable Bond Count
7
Polar Surface Area
249.37999999999997
Refractivity
149.70580000000007
Polarizability
51.698238175702706
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.648395366047384
pKa (strongest acidic)
2.402262015921291
Number of Rings
4
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
Betalains

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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