(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 124124220
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| Compound Synonyms | SCHEMBL18300319 |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C21H22O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVASPJZGWKLYMD-YKBCYDOJSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.111 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.902 |
| Compound Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.106 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 482.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.065719270588236 |
| Inchi | InChI=1S/C21H22O13/c22-5-11-13(26)16(29)18(31)21(33-11)34-20-9(25)4-10-12(15(20)28)14(27)17(30)19(32-10)6-1-2-7(23)8(24)3-6/h1-4,11,13,16-19,21-26,28-31H,5H2/t11-,13-,16+,17+,18-,19-,21+/m1/s1 |
| Smiles | C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients