precursor

Showing entry for Scorzocreticoside I

Identification

PhytoHub ID
PHUB001905
Name
Scorzocreticoside I
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
393510-25-3
Average Mass
612.581
Monoisotopic Mass
612.205420459
Chemical Formula
C28H36O15
IUPAC Name
(3S,4R)-2-(hydroxymethyl)oxane-3,4,5-triol; 7-hydroxy-2-(4-methoxyphenyl)-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
InChI Key
HTUYMKDNLBAKCJ-GONVMGGRSA-N
InChI Identifier
InChI=1S/C22H24O10.C6H12O5/c1-29-12-4-2-10(3-5-12)14-8-13(25)18-15(30-14)6-11(24)7-16(18)31-22-21(28)20(27)19(26)17(9-23)32-22;7-1-4-6(10)5(9)3(8)2-11-4/h2-7,14,17,19-24,26-28H,8-9H2,1H3;3-10H,1-2H2/t14?,17?,19-,20+,21?,22-;3?,4?,5-,6-/m11/s1
SMILES
OCC1OCC(O)[C@@H](O)[C@@H]1O.COC1=CC=C(C=C1)C1CC(=O)C2=C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C=C(O)C=C2O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.22e+00 g/l
LogS (ALOGPS)
-2.56
LogP (ALOGPS)
0.40
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
155.14
Refractivity
107.9165
Polarizability
44.77087295223317
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810923463048313
pKa (strongest acidic)
7.81190181875162
Number of Rings
5
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Common salsifyVegetables, Root vegetablesShow

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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