Cistanoside
PubChem CID: 71307448
Connections displayed (default: 10).
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| Compound Synonyms | CISTANOSIDE |
|---|---|
| Topological Polar Surface Area | 313.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-2-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C36H48O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMWOAKCUMDWIIJ-VQBYOCCZSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -3.007 |
| Rotatable Bond Count | 15.0 |
| Logd | 5.142 |
| Compound Name | Cistanoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 800.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.274 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 800.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.858183428571433 |
| Inchi | InChI=1S/C36H48O20/c1-15-25(42)27(44)29(46)36(52-15)56-33-26(43)22(13-37)53-35(31(33)48)51-14-23-32(55-24(41)8-5-16-3-6-18(38)20(40)11-16)28(45)30(47)34(54-23)50-10-9-17-4-7-19(39)21(12-17)49-2/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15-,22+,23+,25-,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC(=C(C=C4)O)OC)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients