5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-4H-1-benzopyran-4-one
PubChem CID: 122391239
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| Compound Synonyms | CHEBI:131758, 6-C-alpha-L-arabinosyl-8-C-beta-L-arabinosylchrysoeriol, chrysoeriol 6-C-alpha-L-arabinoside-8-C-beta-L-arabinoside, 6-C-(alpha-L-arabinosyl)-8-C-(beta-L-arabinosyl)chrysoeriol, 6-C-(alpha-L-arabinopyranosyl)-8-C-(beta-L-arabinopyranosyl)chrysoeriol, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Is Pains | False |
| Molecular Formula | C26H28O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWPFAPYYQOPDNT-NCOCHEPNSA-N |
| Fcsp3 | 0.4230769230769231 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.148 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 564.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 564.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5196752000000018 |
| Inchi | InChI=1S/C26H28O14/c1-37-14-4-8(2-3-9(14)27)13-5-10(28)15-20(33)16(25-22(35)18(31)11(29)6-38-25)21(34)17(24(15)40-13)26-23(36)19(32)12(30)7-39-26/h2-5,11-12,18-19,22-23,25-27,29-36H,6-7H2,1H3/t11-,12-,18-,19-,22+,23+,25-,26+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients