myrciacitrin II
PubChem CID: 183138
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| Compound Synonyms | Myrciacitrin II, 203734-34-3, (2S)-5-hydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one, CHEBI:66418, (2S)-6,8-dimethyl-5,7,2'-trihydroxy-5'-methoxy-flavanone-7-O-beta-D-glucopyranoside, (2S)-5-hydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside, (2S)-5-hydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one, DTXSID60942533, Q27134975, (2S)-6,8-Dimethyl-5,7,2'-trihydroxy-5'-methoxy-flavanone-7-O-b-D-glucopyranoside, (2S)-6,8-Dimethyl-5,7,2'-trihydroxy-5'-methoxy-flavanone-7-O-I2-D-glucopyranoside, 5-Hydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl hexopyranoside |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-5-hydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C24H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKSFQBQBCJYBBO-WUQIJIJDSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.607 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.98 |
| Compound Name | myrciacitrin II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 492.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6297716857142865 |
| Inchi | InChI=1S/C24H28O11/c1-9-18(28)17-14(27)7-15(12-6-11(32-3)4-5-13(12)26)33-23(17)10(2)22(9)35-24-21(31)20(30)19(29)16(8-25)34-24/h4-6,15-16,19-21,24-26,28-31H,7-8H2,1-3H3/t15-,16+,19+,20-,21+,24-/m0/s1 |
| Smiles | CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H](CC2=O)C4=C(C=CC(=C4)OC)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrica Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients