precursor

Showing entry for Casuarictin

Identification

PhytoHub ID
PHUB000732
Name
Casuarictin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
936.649
Monoisotopic Mass
936.086881022
Chemical Formula
C41H28O26
IUPAC Name
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate
InChI Key
SWRFKGRMQVLMKA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2
SMILES
OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.39e+00 g/l
LogS (ALOGPS)
-2.83
LogP (ALOGPS)
3.22
Hydrogen Acceptors
21
Hydrogen Donors
15
Rotatable Bond Count
3
Polar Surface Area
444.18000000000006
Refractivity
212.90330000000014
Polarizability
81.9578999016581
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-6.1733818883958005
pKa (strongest acidic)
6.856283289552201
Number of Rings
8
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

NameGroup
Common walnutNuts PublicationsShow
StrawberryFruit, Berries PublicationsShow

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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