Identification

PhytoHub ID
PHUB000733
Name
Casuarinin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
936.649
Monoisotopic Mass
936.086881022
Chemical Formula
C41H28O26
IUPAC Name
(10S,11S)-10-[(14S,15R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate
InChI Key
MMQXBTULXAEKQE-YEMMZNTFSA-N
InChI Identifier
InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32?,34-,35+,36+/m0/s1
SMILES
OC1[C@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]2[C@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.18e+00 g/l
LogS (ALOGPS)
-2.63
LogP (ALOGPS)
2.89
Hydrogen Acceptors
21
Hydrogen Donors
16
Rotatable Bond Count
4
Polar Surface Area
455.1800000000001
Refractivity
213.60830000000004
Polarizability
81.91360349389188
Formal Charge
0
Physiological Charge
-3
pKa (strongest basic)
-5.356255239952885
pKa (strongest acidic)
6.910140247118404
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 Online Resources

No spectra information available

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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