Identification

PhytoHub ID
PHUB001975
Name
Tellimagrandin I
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
79786-08-6
Average Mass
786.56
Monoisotopic Mass
786.091572477
Chemical Formula
C34H26O22
IUPAC Name
(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate
InChI Key
YKDNTEQLKGYZHT-HTCCRONFSA-N
InChI Identifier
InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34?/m1/s1
SMILES
OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.65e+00 g/l
LogS (ALOGPS)
-2.68
LogP (ALOGPS)
2.66
Hydrogen Acceptors
18
Hydrogen Donors
13
Rotatable Bond Count
6
Polar Surface Area
377.4200000000001
Refractivity
178.0604000000001
Polarizability
69.26590577230021
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.053671594660662
pKa (strongest acidic)
7.0613382912117455
Number of Rings
6
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Ellagitannins
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Tannins
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydrolyzable tannins
Direct Parent Name
Hydrolyzable tannins
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoyl derivatives", "Carboxylic acid esters", "Galloyl esters", "Hemiacetals", "Hydrocarbon derivatives", "Lactones", "Monosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyrogallols and derivatives", "Tetracarboxylic acids and derivatives", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
External Descriptor Annotations
["Ellagitannins", "tannin"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzoate ester", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Gallic acid or derivatives", "Galloyl ester", "Hemiacetal", "Hydrocarbon derivative", "Hydrolyzable tannin", "Lactone", "M-hydroxybenzoic acid ester", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Polyol", "Pyrogallol derivative", "Tetracarboxylic acid or derivatives"]

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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