3,5,7,8-tetrahydroxy-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
PubChem CID: 5320977
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,5,7,8-tetrahydroxy-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C21H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCIFIRKCZSRGAZ-JOEVVYSCSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.996 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.381 |
| Compound Name | 3,5,7,8-tetrahydroxy-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.968356000000001 |
| Inchi | InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-9-4-2-8(3-5-9)19-17(28)15(26)12-10(22)6-11(23)14(25)20(12)32-19/h2-7,13,16,18,21-25,27-29H,1H3/t7-,13-,16+,18+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodiola Atuntsuensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhodiola Sacra (Plant) Rel Props:Source_db:cmaup_ingredients