Brunneagaletoside
PubChem CID: 45027872
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Brunneagaletoside, NSC729877, NSC-729877 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1S,3R,7S)-7-hydroxy-3-methoxy-7-methyl-1-[3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C27H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDVZASUHGJGVQO-WNSOISRNSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.293 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.71 |
| Compound Name | Brunneagaletoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 566.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3374472000000033 |
| Inchi | InChI=1S/C27H34O13/c1-27(34)11-10-15-18(23(33)35-2)24(36-3)39-25(19(15)27)40-26-22(32)21(31)20(30)16(38-26)12-37-17(29)9-6-13-4-7-14(28)8-5-13/h4-9,16,19-22,24-26,28,30-32,34H,10-12H2,1-3H3/b9-6+/t16?,19?,20?,21?,22?,24-,25+,26?,27+/m1/s1 |
| Smiles | C[C@@]1(CCC2=C([C@@H](O[C@H](C21)OC3C(C(C(C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)OC)C(=O)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomis Brunneogaleata (Plant) Rel Props:Source_db:cmaup_ingredients