(4alpha->8)-bis-4'-O-methylgallocatechin
PubChem CID: 53344581
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| Compound Synonyms | CHEBI:68145, (4alpha->8)-bis-4'-O-methylgallocatechin, CHEMBL1814390, Q27136636 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 997.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3S,4S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C32H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISROEXZIVCZASE-AVFWISQGSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (4alpha->8)-bis-4'-O-methylgallocatechin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.164 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 638.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 638.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.310570556521743 |
| Inchi | InChI=1S/C32H30O14/c1-43-31-18(37)3-11(4-19(31)38)28-22(41)9-14-15(34)10-17(36)25(30(14)46-28)26-24-16(35)7-13(33)8-23(24)45-29(27(26)42)12-5-20(39)32(44-2)21(40)6-12/h3-8,10,22,26-29,33-42H,9H2,1-2H3/t22-,26-,27-,28+,29+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1O)[C@@H]2[C@H](CC3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC(=C(C(=C6)O)OC)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erigeron Philadelphicus (Plant) Rel Props:Source_db:cmaup_ingredients