1,3-dihydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-9,10-dione
PubChem CID: 90477758
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CC(C3CCCCC3)CCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OC[C@H]OC[C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))C=O)ccC6=O))cccc6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CC(C3CCCCO3)CCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1,3-dihydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-9,10-dione |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18O9 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2cc(C3CCCCO3)ccc21 |
| Inchi Key | WTHXGIAKMIQVNJ-YFKYUTKVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | rubianin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cC(c)=O, cO |
| Compound Name | 1,3-dihydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-9,10-dione |
| Exact Mass | 402.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 402.4 |
| 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/C20H18O9/c21-6-11-16(25)18(27)19(28)20(29-11)13-10(22)5-9-12(17(13)26)15(24)8-4-2-1-3-7(8)14(9)23/h1-5,11,16,18-22,25-28H,6H2/t11-,16-,18+,19-,20?/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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 Rubia Cordifolia (Plant) Rel Props:Reference:ISBN:9788171360536