Flavanone, 8--D-glucopyranosyl-4',5,7-trihydroxy-, (S)-(8CI)
PubChem CID: 91895349
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| Compound Synonyms | Flavanone, 8--D-glucopyranosyl-4',5,7-trihydroxy-, (S)- (8CI), (2S)-8--D-Glucopyranosyl-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C21H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPQWOQSQAVBHEV-MORHTPAJSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.16 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.068 |
| Compound Name | Flavanone, 8--D-glucopyranosyl-4',5,7-trihydroxy-, (S)-(8CI), (2S)-8--D-Glucopyranosyl-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5776130129032264 |
| Inchi | InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21+/m0/s1 |
| Smiles | C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients