precursor

Showing entry for Isogomphrenin II

Identification

PhytoHub ID
PHUB001478
Name
Isogomphrenin II
Systematic Name
Not Available
Synonyms
  • isobetanidin 6-O-(6'-O-4-coumaroyl)-beta-glucoside
CAS Number
143062-65-1
Average Mass
696.618
Monoisotopic Mass
696.180268338
Chemical Formula
C33H32N2O15
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-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate
InChI Key
DZZRFXSVXQHJLV-IVBBOESRSA-N
InChI Identifier
InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47)/t20-,22+,25-,27-,28+,29-,33-/m1/s1
SMILES
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(O)C=C3C[C@@H](C([O-])=O)\[N+](=C/C=C4\C[C@@H](NC(=C4)C(O)=O)C(O)=O)C3=C2)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.15e-02 g/l
LogS (ALOGPS)
-4.16
LogP (ALOGPS)
1.30
Hydrogen Acceptors
15
Hydrogen Donors
8
Rotatable Bond Count
11
Polar Surface Area
275.67999999999995
Refractivity
191.25439999999998
Polarizability
67.2423340168408
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6789670415821223
pKa (strongest acidic)
1.5489573049809597
Number of Rings
5
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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