Frangulin A
PubChem CID: 196979
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| Compound Synonyms | Frangulin A, 521-62-0, EINECS 208-316-2, Franguloside, BRN 0059993, UNII-HXU301W02A, HXU301W02A, 1,8-dihydroxy-3-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione, FRANGULIN A [MI], CHEBI:5167, CHEMBL1172006, 5-17-06-00267 (Beilstein Handbook Reference), Anthraquinone, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-1,8-dihydroxy-6-methyl-, 3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-1,8-dihydroxy-6-methyl-9,10-anthracenedione, 9,10-Anthracenedione, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-1,8-dihydroxy-6-methyl-, Frangulin A (8CI), 1,8-Dihydroxy-3-methyl-6-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)anthracene-9,10-dione, 1,8-dihydroxy-3-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-anthracene-9,10-dione, EINECS 274-082-3, 1,8-dihydroxy-3-methyl-6-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-anthracene-9,10-dione, 1,8-dihydroxy-3-methyl-6-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracene-9,10-dione, Frangulin A (Rhamnoxanthin), SCHEMBL1426460, Frangulin A, analytical standard, DTXSID40966459, Emodin-L-rhamnoside, Rhamnoxanthin, 9,10-Anthracenedione, 3-((6-deoxy-L-mannopyranosyl)oxy)-1,8-dihydroxy-6-methyl-, HY-N8344, BDBM50333878, MFCD00016363, 3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-1,8-dihydroxy-6-methylanthraquinone, AKOS040760401, FF65554, FS-10669, CS-0143373, NS00042806, trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy), A828950, Q27106673, 1,8-dihydroxy-3-methyl-6-((2S,3R,4R,5R,6S)-3,4,5-, 4,5-Dihydroxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-deoxyhexopyranoside, 208-316-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | O[C@H][C@@H]O[C@H][C@@H][C@H]6O))O))C)))OcccO)ccc6)C=O)ccC6=O))cO)ccc6)C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1,8-dihydroxy-3-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O9 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2cc(OC3CCCCO3)ccc21 |
| Inchi Key | DTTVUKLWJFJOHO-FUCRAMRQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | frangulin, frangulin a |
| Esol Class | Soluble |
| Functional Groups | CO, cC(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | Frangulin A |
| Exact Mass | 416.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 416.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Frangula Purshiana (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Rhamnus Procumbens (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Rhamnus Triquetra (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Rhamnus Wightii (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363093; ISBN:9788185042145