Epicatechin(4b->6)catechin
PubChem CID: 131752345
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| Compound Synonyms | Epicatechin(4b->6)catechin, EC-(4,6)-C |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CC(C4CC(C5CCCCC5)CC5CCCCC54)CCC3C2)CC1 |
| Np Classifier Class | Proanthocyanins |
| Deep Smiles | OcccO)ccc6)O[C@@H]C[C@H]6ccO)cccc6O))CO[C@@H][C@H]6O))cccccc6)O))O))))))))))))))O))cccccc6)O))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from unripe fruits of cowberry Vaccinium vitis-idaea. Procyanidin B7 is found in many foods, some of which are common wheat, pomegranate, pineapple, and apricot. |
| Scaffold Graph Node Level | C1CCC(C2CC3CCC(C4CC(C5CCCCC5)OC5CCCCC54)CC3CO2)CC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4S)-3-(3,4-dihydroxyphenyl)-7-[(2R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-1H-isochromene-4,6,8-triol |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H26O12 |
| Scaffold Graph Node Bond Level | c1ccc(C2Cc3ccc(C4CC(c5ccccc5)Oc5ccccc54)cc3CO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHIUVDQGXUITJQ-RRZQRCDDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 3.0 |
| Synonyms | EC-(4,6)-C, Epicatechin(4b->6)catechin, Procyanidin B7, Procyanidin dimer B7, Procyanidin dimer b7, procyanidin dimer b7 |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, cO, cOC |
| Compound Name | Epicatechin(4b->6)catechin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 578.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -4.628218342857144 |
| Inchi | InChI=1S/C30H26O12/c31-13-7-20(36)23-22(8-13)42-30(12-2-4-17(33)19(35)6-12)28(40)25(23)24-21(37)9-14-15(26(24)38)10-41-29(27(14)39)11-1-3-16(32)18(34)5-11/h1-9,25,27-40H,10H2/t25-,27+,28?,29-,30-/m1/s1 |
| Smiles | C1C2=C(C(=C(C=C2[C@@H]([C@H](O1)C3=CC(=C(C=C3)O)O)O)O)[C@@H]4C([C@H](OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Catechins |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all