Gomphrenin III
precursor
Showing entry for Gomphrenin III
Identification
- PhytoHub ID
- PHUB001476
- Name
- Gomphrenin III
- Systematic Name
- Not Available
- Synonyms
- betanidin 6-O-(6′-O-E-feruloyl)-beta-glucoside
- CAS Number
- Not Available
- Average Mass
- 726.644
- Monoisotopic Mass
- 726.190833023
- Chemical Formula
- C34H34N2O16
- IUPAC Name
- (1E,2S)-1-{2-[(2S,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-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate
- InChI Key
- PZVSGHKONASTEC-WPUGSIMNSA-N
- InChI Identifier
InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21-,26+,28+,29-,30+,34+/m0/s1
- SMILES
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(C[C@@H](C([O-])=O)\[N+]4=C/C=C4\C[C@H](NC(=C4)C(O)=O)C(O)=O)C=C3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O
- Structure
Structure for Gomphrenin III
Calculated Properties
- Solubility (ALOGPS)
- 5.23e-02 g/l
- LogS (ALOGPS)
- -4.17
- LogP (ALOGPS)
- 1.48
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 12
- Polar Surface Area
- 284.90999999999997
- Refractivity
- 197.71760000000006
- Polarizability
- 70.66603683218037
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6789670415821223
- pKa (strongest acidic)
- 2.4022619999785526
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
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