1-[3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
PubChem CID: 10406584
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| Compound Synonyms | CHEMBL483638 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C19H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GVWZZKUSNVNWGC-UJWQCDCRSA-N |
| Fcsp3 | 0.5263157894736842 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 1-[3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.168 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 366.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5732112307692314 |
| Inchi | InChI=1S/C19H26O7/c1-10(2)4-5-13-8-12(11(3)21)6-7-14(13)25-19-18(24)17(23)16(22)15(9-20)26-19/h4,6-8,15-20,22-24H,5,9H2,1-3H3/t15-,16-,17+,18-,19-/m1/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1)C(=O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients