Isoplumbagin
PubChem CID: 375105
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| Compound Synonyms | Isoplumbagin, 14777-17-4, 8-hydroxy-2-methylnaphthalene-1,4-dione, 1,4-Naphthalenedione, 8-hydroxy-2-methyl-, SW8KH5YY53, 2-Methyl-8-hydroxy-1,4-naphthoquinone, UNII-SW8KH5YY53, 8-hydroxy-2-methyl-1,4-dihydronaphthalene-1,4-dione, 8-Hydroxy-2-methyl-1,4-naphthalenedione, 2-Methyl-8-oxidanyl-naphthalene-1,4-dione, Naphthsaritone, 5-hydroxy-3-methyl-1,4-naphthoquinone, NSC654206, SCHEMBL4304001, CHEMBL1988478, CHEBI:173524, DTXSID701317990, PAA77717, AKOS006277326, NSC-654206, NCI60_018820, CS-0530608, 8-Hydroxy-2-methyl-1,4-naphthalenedione, 9CI, EN300-4274971 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthalenes and derivatives, Naphthoquinones |
| Deep Smiles | O=CC=CC)C=O)cc6cccc6O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Naphthalenes |
| Description | Constituent of Juglans regia (walnut) and Juglans nigra (black walnut). Isoplumbagin is found in nuts. |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-2-methylnaphthalene-1,4-dione |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Superclass | Benzenoids |
| Subclass | Naphthoquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H8O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Inchi Key | ZMOIGGHUSNHCAB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 8-Hydroxy-2-methyl-1,4-naphthalenedione, 9CI, Isoplumbagin, 8-Hydroxy-2-methyl-1,4-naphthalenedione, 9ci, isoplumbagin, naphthsaritone |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)ccC1=O, cO |
| Compound Name | Isoplumbagin |
| Kingdom | Organic compounds |
| Exact Mass | 188.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 188.18 |
| 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/C11H8O3/c1-6-5-9(13)7-3-2-4-8(12)10(7)11(6)14/h2-5,12H,1H3 |
| Smiles | CC1=CC(=O)C2=C(C1=O)C(=CC=C2)O |
| 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 Lawsonia Inermis (Plant) Rel Props:Reference:ISBN:9788171360536