Brevilagin I
PubChem CID: 157010026
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| Compound Synonyms | Brevilagin I |
|---|---|
| Topological Polar Surface Area | 405.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 58.0 |
| Description | Brevilagin i is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Brevilagin i can be found in common grape, which makes brevilagin i a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1920.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3R,4R,21R,22S)-10,10,14,15,16,28,28,32,33,34-decahydroxy-3-(hydroxymethyl)-2,5,20,23,38-pentaoxaheptacyclo[19.17.0.04,22.07,12.013,18.025,30.031,36]octatriaconta-7,13,15,17,25,31,33,35-octaene-6,9,11,19,24,27,29,37-octone |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -3.5 |
| Is Pains | True |
| Molecular Formula | C34H24O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYNMLAODZDEPLH-ZJMIEWIGSA-N |
| Fcsp3 | 0.2941176470588235 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Brevilagin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 816.066 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 816.066 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 816.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.809863848275864 |
| Inchi | InChI=1S/C34H24O24/c35-5-12-23-24-25(57-28(46)6-1-10(36)19(40)21(42)15(6)17-8(29(47)55-23)3-13(38)33(50,51)26(17)44)32(54-12)58-31(49)7-2-11(37)20(41)22(43)16(7)18-9(30(48)56-24)4-14(39)34(52,53)27(18)45/h1-4,12,17-18,23-25,32,35-37,40-43,50-53H,5H2/t12-,17?,18?,23-,24+,25-,32+/m1/s1 |
| Smiles | C1=C2C(C3=C(C(=C(C=C3C(=O)O[C@@H]4[C@@H]5[C@@H]([C@H](O[C@H]4OC(=O)C6=CC(=C(C(=C6C7C(=CC(=O)C(C7=O)(O)O)C(=O)O5)O)O)O)CO)OC2=O)O)O)O)C(=O)C(C1=O)(O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all