Neobudofficide
PubChem CID: 44257901
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Neobudofficide, Acacetin 7-(2G-rhamnosyl)-rutinoside, 194602-91-0, LMPK12110463 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 7-[(2S,4S,5S)-4,5-dihydroxy-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C34H42O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQQFUXJSLVWQSS-UOMQSTFGSA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -3.881 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.053 |
| Compound Name | Neobudofficide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.237 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 738.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.579382707692312 |
| Inchi | InChI=1S/C34H42O18/c1-12-23(37)26(40)29(43)32(47-12)46-11-21-25(39)28(42)31(52-33-30(44)27(41)24(38)13(2)48-33)34(51-21)49-16-8-17(35)22-18(36)10-19(50-20(22)9-16)14-4-6-15(45-3)7-5-14/h4-10,12-13,21,23-35,37-44H,11H2,1-3H3/t12?,13?,21?,23-,24-,25+,26?,27?,28-,29-,30-,31?,32+,33-,34+/m0/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Turpinia Arguta (Plant) Rel Props:Source_db:cmaup_ingredients