(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol
PubChem CID: 162981609
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Is Pains | False |
| Molecular Formula | C21H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUYBDGOVGTYZNZ-NJUHCDHVSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.179 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 458.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.6046520000000006 |
| Inchi | InChI=1S/C21H30O11/c1-2-3-4-5-6-7-13(23)8-9-29-19-17(26)16(25)15(24)14(32-19)10-30-20-18(27)21(28,11-22)12-31-20/h2-3,13-20,22-28H,8-12H2,1H3/b3-2+/t13-,14-,15-,16+,17-,18+,19-,20-,21-/m1/s1 |
| Smiles | C/C=C/C#CC#C[C@H](CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Thesioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bonnetia Dinizii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Ovoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Raukaua Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Veronica Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients