(+)-Gallocatechin-(4alpha->6)-(+)-catechin
PubChem CID: 72193636
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| Compound Synonyms | (+)-gallocatechin-(4alpha->6)-(+)-catechin, CHEBI:75671, Q27145467, (2R,2'R,3S,3'S,4R)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol |
|---|---|
| Topological Polar Surface Area | 241.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-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 |
| Xlogp | 2.0 |
| Molecular Formula | C30H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNJZSALXDDQVRR-UJQPEBFZSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.062 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.783 |
| Compound Name | (+)-Gallocatechin-(4alpha->6)-(+)-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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.007378255813956 |
| Inchi | InChI=1S/C30H26O13/c31-12-6-16(34)23-22(7-12)43-30(11-4-18(36)27(40)19(37)5-11)28(41)25(23)24-17(35)9-21-13(26(24)39)8-20(38)29(42-21)10-1-2-14(32)15(33)3-10/h1-7,9,20,25,28-41H,8H2/t20-,25-,28-,29+,30+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Dendroides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bromelia Plumieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cornus Kousa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vateria Indica (Plant) Rel Props:Source_db:cmaup_ingredients