Prodelphinidin B6
PubChem CID: 14009028
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| Compound Synonyms | Prodelphinidin B6, CHEMBL1223837, SCHEMBL13934804, LMPK12020074, (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, 61541-02-4 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P07998 |
| Iupac Name | (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C21H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKJJBTUOKCQSPH-PWRODBHTSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.769 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.381 |
| Compound Name | Prodelphinidin B6 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8550692000000004 |
| Inchi | InChI=1S/C21H18O9/c22-9-4-13(26)17(14(27)5-9)19-18-15(28)6-10(23)7-16(18)30-21(20(19)29)8-1-2-11(24)12(25)3-8/h1-7,19-29H/t19-,20+,21+/m0/s1 |
| Smiles | C1=CC(=C(C=C1[C@@H]2[C@@H]([C@H](C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C=C4O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Grazielia Serrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Strychnos Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all