PhytoHub: Showing entry for Tellimagrandin I

Tellimagrandin I

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

Similar Structures

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

External Links

KNApSAcK: C00002938

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 Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Common walnut	Nuts	Publications	Show

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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Showing entry for Tellimagrandin I