precursor

Showing entry for Castalagin

Identification

PhytoHub ID
PHUB000730
Name
Castalagin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
934.633
Monoisotopic Mass
934.071230957
Chemical Formula
C41H26O26
IUPAC Name
(1S,2S,20S,42R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone
InChI Key
UDYKDZHZAKSYCO-YREZVWEMSA-N
InChI Identifier
InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31?,34-,35+,36+/m0/s1
SMILES
OC1[C@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@H]1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H]1[C@H]2OC3=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.79e+00 g/l
LogS (ALOGPS)
-2.21
LogP (ALOGPS)
2.74
Hydrogen Acceptors
21
Hydrogen Donors
16
Rotatable Bond Count
0
Polar Surface Area
455.1800000000001
Refractivity
212.68650000000005
Polarizability
81.82413653365188
Formal Charge
0
Physiological Charge
-4
pKa (strongest basic)
-6.177204321276063
pKa (strongest acidic)
6.838155491727213
Number of Rings
9
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Ellagitannins
Sub-class
Not Available

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

Back