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 Phytohub

Food Sources

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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