CID 21881649
PubChem CID: 21881649
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 274678-42-1, 18206-61-6, (2R,3R,4R)-4-[(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol |
|---|---|
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 920.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,5-dihydroxy-4-methoxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 2.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Biflavonoids and polyflavonoids |
| Molecular Formula | C31H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPFCOVZKLAXXOE-UHFFFAOYSA-N |
| Fcsp3 | 0.2258064516129032 |
| Logs | -3.888 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.415 |
| Synonyms | Polymers, anthocyanidin, Condensed tannin, Condensed tannins, Tannin, condensed, Tannins, condensed, Anthocyanidin polymers, Procyanidins, Proanthocyanidin, Zangrado, Polyhydroxyflavan-3-ol |
| Compound Name | CID 21881649 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 592.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -5.357551855813956 |
| Inchi | InChI=1S/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)40)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3 |
| Smiles | COC1=C(C=C(C=C1O)C2C(CC3=C(O2)C(=C(C=C3O)O)C4C(C(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rubus Chingii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubus Coreanus (Plant) Rel Props:Source_db:cmaup_ingredients