Isogomphrenin II
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
Structure for Isogomphrenin II
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
External Links
- FooDB (Foods)
- 019560
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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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