14-(3,4,5,11,16,17,18-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
PubChem CID: 131752587
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| Topological Polar Surface Area | 388.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 56.0 |
| Description | Casuariin is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Casuariin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Casuariin can be found in cloves and pomegranate, which makes casuariin a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204 |
| Iupac Name | 14-(3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione |
| Prediction Hob | 0.0 |
| Class | Tannins |
| Xlogp | 0.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydrolyzable tannins |
| Molecular Formula | C34H24O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULOZLJUAARUDHM-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-Ethyl-4-phenylbenzene, 1,1'-Biphenyl, 4-ethyl-, 1,1'-Biphenyl, 4-ethyl- (9CI), 4-Ethylbiphenyl, Biphenyl, 4-ethyl-, Biphenyl, 4-ethyl- (8CI), Casauriin (incorr.), Casuariin, P-ethylbiphenyl, 2-BDBP, 2-BDBP-BF4, 2-Benzylamino-4-methyl-7-diethylaminobenzopyrylium, 5-Desgalloylstachyurin, Tomentosin? |
| Compound Name | 14-(3,4,5,11,16,17,18-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.076 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.076 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 784.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.999415657142859 |
| Inchi | InChI=1S/C34H24O22/c35-9-2-6-12(21(42)19(9)40)5-1-8(18(39)26(47)17(5)38)31(49)53-4-11(37)28(54-32(6)50)30-29-25(46)16-15(34(52)55-29)14(23(44)27(48)24(16)45)13-7(33(51)56-30)3-10(36)20(41)22(13)43/h1-3,11,25,28-30,35-48H,4H2 |
| Smiles | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=CC(=C(C(=C3O)O)O)C(=O)O1)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydrolyzable tannins |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all