Paeonolide
PubChem CID: 442923
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| Compound Synonyms | Paeonolide, 72520-92-4, C10715, CHEMBL1080061, 1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone, CHEBI:7891, 1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-phenyl]ethanone, AC1L9DNN, 1-(4-methoxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxyphenyl)ethanone, 1-(4-methoxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-phenyl)ethanone, MFCD20265600, Paeonolide (Standard), HY-N2156R, DTXSID20993369, CHEBI:718640, HY-N2156, XCA52092, BDBM50310721, AKOS030573577, DA-76556, CS-0019456, Q27107606, 2-Acetyl-5-methoxyphenyl 6-O-pentopyranosylhexopyranoside |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P07943 |
| Iupac Name | 1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C20H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDZZECHGWAZTIB-NYBIBFQCSA-N |
| Fcsp3 | 0.65 |
| Logs | -1.765 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.412 |
| Compound Name | Paeonolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 460.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6956284000000004 |
| Inchi | InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1 |
| Smiles | CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bergia Suffruticosa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Clausena Suffruticosa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Commelina Suffruticosa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Flueggea Suffruticosa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Indigofera Suffruticosa (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Matricaria Suffruticosa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Paeonia Emodi (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Paeonia Obovata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Paeonia Officinalis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Ruellia Suffruticosa (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Viola Suffruticosa (Plant) Rel Props:Reference: