(+)-Gallocatechin-(4alpha->8)-(+)-catechin
PubChem CID: 13831063
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| Compound Synonyms | (+)-gallocatechin-(4alpha->8)-(+)-catechin, CHEBI:75664, Gallocatechin-(4alpha->6)-catechin, Q27145459, (2R,2'R,3S,3'S,4S)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol, (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 241.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5CCCCC54)C3C2)CC1 |
| Np Classifier Class | Proanthocyanins |
| Deep Smiles | OcccO)ccc6)O[C@@H][C@H][C@@H]6ccO)cccc6O[C@@H][C@H]C6)O))cccccc6)O))O)))))))))O))))))O))cccO)ccc6)O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC(C3CCCC4CCC(C5CCCCC5)OC43)C3CCCCC3O2)CC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H26O13 |
| Scaffold Graph Node Bond Level | c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYDDITZPGFXQSD-SMSOEIQDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -4.11 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.28 |
| Synonyms | callocatechin(4alpha¡ú8)epicatechin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | (+)-Gallocatechin-(4alpha->8)-(+)-catechin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 594.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.007378255813956 |
| Inchi | InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25-,27-,28+,29+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Dendroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bromelia Plumieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 4. Outgoing r'ship
FOUND_INto/from Capnoides Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cassia Kleinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cornus Kousa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Helianthus Maximiliani (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Vateria Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all