Nodososide
PubChem CID: 3084554
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Nodososide, 31843-68-2, 1,3,5,-Trihydroxy-2,7-dimethylanthraquinone-8- O-alpha-D-glucopyranoside, 1,3,5,-Trihydroxy-2,7-dimethylanthraquinone-8-O-alpha-D-glucopyranoside, 9,10-Anthracenedione, 8-(alpha-D-glucopyranosyloxy)-1,3,5-trihydroxy-2,7-dimethyl-, 1,3,5-trihydroxy-2,7-dimethyl-8-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione, DTXSID90953758, 4,6,8-Trihydroxy-2,7-dimethyl-9,10-dioxo-9,10-dihydroanthracen-1-yl hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2C(CC3CCCCC3)CCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OC[C@H]OCOccC)cccc6C=O)ccC6=O))cccc6O))C))O))))))))O))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1,3,5-trihydroxy-2,7-dimethyl-8-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O11 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2c(OC3CCCCO3)cccc21 |
| Inchi Key | SNLCLOKRJWQPAX-CEKMPUIXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1,3,5,trihydroxy-2,7-dimethylanthraquinone 8-o-alpha-d-glucopyranoside, nodososide |
| Esol Class | Soluble |
| Functional Groups | CO, cC(c)=O, cO, cOC(C)OC |
| Compound Name | Nodososide |
| Exact Mass | 462.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C22H22O11/c1-6-3-10(25)13-14(18(29)12-8(16(13)27)4-9(24)7(2)15(12)26)21(6)33-22-20(31)19(30)17(28)11(5-23)32-22/h3-4,11,17,19-20,22-26,28,30-31H,5H2,1-2H3/t11-,17-,19+,20-,22?/m1/s1 |
| Smiles | CC1=CC(=C2C(=C1OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C(=C(C=C4C2=O)O)C)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 Cassia Javanica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084