[(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate
PubChem CID: 12047423
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Description | 1-methoxy-4,5-dihydroniveusin a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 1-methoxy-4,5-dihydroniveusin a can be found in sunflower, which makes 1-methoxy-4,5-dihydroniveusin a a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C21H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HLEQIALHIWJEKM-VYQHQETFSA-N |
| Fcsp3 | 0.6190476190476191 |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1-METHOXY-4,5-DIHYDO-NIVEUSIN-A |
| Compound Name | [(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 408.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.647171400000001 |
| Inchi | InChI=1S/C21H28O8/c1-6-11(2)18(23)28-15-8-20(4)16(26-5)9-21(25,29-20)13(10-22)7-14-17(15)12(3)19(24)27-14/h6-7,14-17,22,25H,3,8-10H2,1-2,4-5H3/b11-6+,13-7-/t14-,15-,16+,17+,20-,21-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C[C@@]2([C@H](C[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)O)OC)C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all