5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID: 11520194
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 275.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C28H32O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWNSLKVJDIXNHR-TURUJKBLSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -2.547 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.341 |
| Compound Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.164 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 640.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2613025111111122 |
| Inchi | InChI=1S/C28H32O17/c1-40-26-19(35)15-12(42-24(26)9-2-4-10(30)5-3-9)6-11(31)25(18(15)34)45-28-23(39)21(37)17(33)14(44-28)8-41-27-22(38)20(36)16(32)13(7-29)43-27/h2-6,13-14,16-17,20-23,27-34,36-39H,7-8H2,1H3/t13-,14-,16-,17-,20+,21+,22-,23-,27-,28+/m1/s1 |
| Smiles | COC1=C(OC2=C(C1=O)C(=C(C(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)C5=CC=C(C=C5)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Holosericea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dracaena Cinnabari (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Galericulata (Plant) Rel Props:Source_db:cmaup_ingredients