This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Tellimagrandin Ii

PubChem CID: 151590

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Tellimagrandin II, 81571-72-4, [3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate, beta-D-Glucopyranose, cyclic 4,6-((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate), 58970-75-5, 1,2,3-Tri-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-b-D-glucopyranose, (3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis((3,4,5-trihydroxybenzoyl)oxy)-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoate, SCHEMBL618555, DTXSID201002061, beta-D-Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate), HY-N9386, AKOS040758365, DA-68030, MS-31750, CS-0159630, D85207, .beta.-D-Glucopyranose, cyclic 4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1,2,3-tris(3,4,5-trihydroxybenzoate)
Topological Polar Surface Area 444.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 67.0
Description Isolated from Eugenia caryophyllata (clove) and Filipendula ulmaria (meadowsweet). Tellimagrandin II is found in many foods, some of which are nance, kelp, komatsuna, and narrowleaf cattail.
Isotope Atom Count 0.0
Molecular Complexity 1770.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Class Tannins
Xlogp 2.4
Superclass Phenylpropanoids and polyketides
Subclass Hydrolyzable tannins
Molecular Formula C41H30O26
Prediction Swissadme 0.0
Inchi Key JCGHAEBIBSEQAD-UHFFFAOYSA-N
Fcsp3 0.1463414634146341
Logs -2.608
Rotatable Bond Count 9.0
Logd 1.489
Synonyms 1,2,3-Tri-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-b-D-glucopyranose, Cornustannin 2, Eugeniin, Tellimagrandin II, 3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoic acid
Compound Name Tellimagrandin Ii
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 938.103
Formal Charge 0.0
Monoisotopic Mass 938.103
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 938.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Esol -6.909066283582094
Inchi InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2
Smiles C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Hydrolyzable tannins