Orientalone
PubChem CID: 12742405
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| Compound Synonyms | Orientalone, C14H12O5, CHEBI:174392, DTXSID101192835, 64756-97-4, 7-acetyl-8-hydroxy-2-methoxy-6-methyl-1 ,4-naphthoquinone, 7-Acetyl-8-hydroxy-2-methoxy-6-methyl-1,4-naphthoquinone, 7-Acetyl-8-hydroxy-2-methoxy-6-methyl-1,4-naphthalenedione, 7-ACETYL-8-HYDROXY-2-METHOXY-6-METHYLNAPHTHALENE-1,4-DIONE, 7-acetyl-8-hydroxy-2-methoxy-6-methyl-1,4-dihydronaphthalene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COC=CC=O)ccC6=O))cO)ccc6)C))C=O)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Naphthalenes |
| Description | Constituent of Prunus cerasoides (wild Himalayan cherry). Orientalone is found in fruits. |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Superclass | Benzenoids |
| Subclass | Naphthoquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Inchi Key | RRQIDDGRIQVTGM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 7-Acetyl-8-hydroxy-2-methoxy-6-methyl-1,4-naphthoquinone, Orientalone, orientalone |
| Esol Class | Soluble |
| Functional Groups | COC1=CC(=O)ccC1=O, cC(C)=O, cO |
| Compound Name | Orientalone |
| Kingdom | Organic compounds |
| Exact Mass | 260.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 260.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H12O5/c1-6-4-8-9(16)5-10(19-3)13(17)12(8)14(18)11(6)7(2)15/h4-5,18H,1-3H3 |
| Smiles | CC1=CC2=C(C(=C1C(=O)C)O)C(=O)C(=CC2=O)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthoquinones |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Cerasoides (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Rumex Nepalensis (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Rumex Patientia (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:ISBN:9788185042084