polygalaxanthone III
PubChem CID: 11169063
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| Compound Synonyms | 162857-78-5, SY43GUR3DE, UNII-SY43GUR3DE, 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]-1,3,6-trihydroxy-7-methoxyxanthen-9-one, 2-(6-o-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)-1,3,6-trihydroxy-7-methoxy-9H-xanthen-9-one, 2-(6-O-D-APIO-.BETA.-D-FURANOSYL-.BETA.-D-GLUCOPYRANOSYL)-1,3,6-TRIHYDROXY-7-METHOXY-9H-XANTHEN-9-ONE, 9H-XANTHEN-9-ONE, 2-(6-O-D-APIO-.BETA.-D-FURANOSYL-.BETA.-D-GLUCOPYRANOSYL)-1,3,6-TRIHYDROXY-7-METHOXY-, 9H-Xanthen-9-one, 2-(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)-1,3,6-trihydroxy-7-methoxy-, 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)-1,3,6-trihydroxy-7-methoxyxanthen-9-one, Polygala-xanthone III, Polygalaxanthone III (Standard), HY-N1407R, CHEBI:228310, 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]-1,3,6-trihydroxy-7-methoxy-9H-xanthen-9-one, HY-N1407, MSK40069, s9241, AKOS032946068, CCG-270082, FP73910, AC-34934, DA-56962, MS-30278, CS-0016828, 2-((2S,3R,4R,5S,6R)-6-((((2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)-1,3,6-trihydroxy-7-methoxy-9H-xanthen-9-one, 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]-1,3,6-TRIHYDROXY-7-METHOXYXANTHEN-9-ONE, 4-C-(beta-D-apiofuranosyl-(1--6)-beta-D-glucopyranosyl)-1, 3,6-trihydroxy-7-methoxyxanthone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCC(C3CCCC(CCC4CCCC4)C3)CC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COcccccc6O)))occc6=O))cO)ccc6)O))[C@@H]O[C@H]CO[C@@H]OC[C@][C@H]5O))O)CO))))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCC(C3CCCC(COC4CCCO4)O3)CC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;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]-1,3,6-trihydroxy-7-methoxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O15 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccc(C3CCCC(COC4CCCO4)O3)cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLJUCXMVRPAONX-AYATVRNWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.48 |
| Logs | -2.985 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.314 |
| Synonyms | polygalaxanthone iiis |
| Esol Class | Soluble |
| Functional Groups | CO, COC, CO[C@@H](C)OC, c=O, cO, cOC, coc |
| Compound Name | polygalaxanthone III |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.143 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 568.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.427500800000003 |
| Inchi | InChI=1S/C25H28O15/c1-36-12-2-8-11(3-9(12)27)39-13-4-10(28)15(19(31)16(13)17(8)29)22-21(33)20(32)18(30)14(40-22)5-37-24-23(34)25(35,6-26)7-38-24/h2-4,14,18,20-24,26-28,30-35H,5-7H2,1H3/t14-,18-,20+,21-,22+,23+,24-,25-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Platycodon Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all