2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 6369123
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| Compound Synonyms | Lobetyolin, isolobetyol, NSC648764, 2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 129277-38-9, .beta.-D-Glucopyranoside,5-diynyl, NSC-648764, 2-Hydroxy-1-(5-hydroxy-1-pentenyl)-7-nonene-3,5-diynyl hexopyranoside, .Beta.-D-Glucopyranoside, 2-hydroxy-1-(5-hydroxy-1-pentyl)-7-nonene-3,5-diynyl, 2-[(E)-2-hydroxy-1-[(E)-5-hydroxypent-1-enyl]non-7-en-3,5-diynoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C20H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMMUDYVKKPDZHS-FWTOVJONSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.777 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.834 |
| Compound Name | 2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.4171032000000001 |
| Inchi | InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+ |
| Smiles | C/C=C/C#CC#CC(C(/C=C/CCCO)OC1C(C(C(C(O1)CO)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients