precursor

Showing entry for Isogomphrenin III

Identification

PhytoHub ID
PHUB001479
Name
Isogomphrenin III
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
726.644
Monoisotopic Mass
726.190833023
Chemical Formula
C34H34N2O16
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-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-IZRHHKDJSA-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-/m1/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
Similar Structures

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
70.4786027244242
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

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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