(1S,3R)-1,3,5-trihydroxy-7-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
PubChem CID: 11289685
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | COcccO)ccc6)C=O)C=CC6=O))C[C@@]C[C@@H]6O)))C)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,3R)-1,3,5-trihydroxy-7-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O6 |
| Scaffold Graph Node Bond Level | O=C1C2=C(CCCC2)C(=O)c2ccccc21 |
| Inchi Key | KUFKOUPOLWESDW-MEDUHNTESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-5-6-trihydroxy-2-methyl-anthraquinone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)ccC1=O, CO, cO, cOC |
| Compound Name | (1S,3R)-1,3,5-trihydroxy-7-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione |
| Exact Mass | 304.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 304.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H16O6/c1-16(21)5-9-13(11(18)6-16)14(19)8-3-7(22-2)4-10(17)12(8)15(9)20/h3-4,11,17-18,21H,5-6H2,1-2H3/t11-,16+/m0/s1 |
| Smiles | C[C@@]1(C[C@@H](C2=C(C1)C(=O)C3=C(C2=O)C=C(C=C3O)OC)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279