Afzelechin-(4alpha->8)-afzelechin
PubChem CID: 442671
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| Compound Synonyms | Afzelechin-(4alpha->8)-afzelechin, 101339-37-1, (2R,3S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol, CHEBI:2508, DTXSID80331900, AFZELECHIN-(4A->8)-AFZELECHIN, Q27105694, (2R,2'R,3S,3'S,4S)-2,2'-bis(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-[4,8'-bi-1-benzopyran]-3,3',5,5',7,7'-hexol |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4S)-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 |
| Xlogp | 3.1 |
| Molecular Formula | C30H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JESPWQGCCOLVKQ-AVFWISQGSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.024 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.06 |
| Compound Name | Afzelechin-(4alpha->8)-afzelechin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 546.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.414873600000002 |
| Inchi | InChI=1S/C30H26O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-24-20(35)9-17(33)10-23(24)39-29(27(26)38)14-3-7-16(32)8-4-14/h1-10,12,22,26-29,31-38H,11H2/t22-,26-,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)C6=CC=C(C=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all