Myrciacitrin I
PubChem CID: 183137
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| Compound Synonyms | Myrciacitrin I, 203734-33-2, (2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-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:66417, 4H-1-Benzopyran-4-one, 2-(2,5-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-6,8-dimethyl-, (2S)-, (2S)-6,8-dimethyl-5,7,2',5'-tetrahydroxyflavanone-7-O-beta-D-glucopyranoside, (2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside, (2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one, DTXSID00942532, Q27134974, (2S)-6,8-Dimethyl-5,7,2',5'-tetrahydroxyflavanone-7-O-b-D-glucopyranoside, (2S)-6,8-Dimethyl-5,7,2',5'-tetrahydroxyflavanone-7-O-I2-D-glucopyranoside, 2-(2,5-Dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl hexopyranoside |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-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 | 1.0 |
| Molecular Formula | C23H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIMHLIFRXMEWEW-HMFSKKNISA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.575 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.417 |
| Compound Name | Myrciacitrin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4083664705882364 |
| Inchi | InChI=1S/C23H26O11/c1-8-17(28)16-13(27)6-14(11-5-10(25)3-4-12(11)26)32-22(16)9(2)21(8)34-23-20(31)19(30)18(29)15(7-24)33-23/h3-5,14-15,18-20,23-26,28-31H,6-7H2,1-2H3/t14-,15+,18+,19-,20+,23-/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)O)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