Sibiricaxanthone A
PubChem CID: 21581292
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| Compound Synonyms | Sibiricaxanthone A, 241125-76-8, 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,7-trihydroxyxanthen-9-one, HY-N7499, AKOS040760083, DA-77835, CS-0131101, 2-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-1,3,7-trihydroxyxanthen-9-one |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,7-trihydroxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C24H26O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQGJKXKUUWCQNK-ZBQXNOHASA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -2.98 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.342 |
| Compound Name | Sibiricaxanthone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.132 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.33987117894737 |
| Inchi | InChI=1S/C24H26O14/c25-6-24(34)7-36-23(22(24)33)35-5-13-17(29)19(31)20(32)21(38-13)14-10(27)4-12-15(18(14)30)16(28)9-3-8(26)1-2-11(9)37-12/h1-4,13,17,19-23,25-27,29-34H,5-7H2/t13-,17-,19+,20-,21+,22+,23-,24-/m1/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)O)O)O)O)(CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients