Hemigossypolone
PubChem CID: 182249
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| Compound Synonyms | Hemigossypolone, 35688-47-2, NSC650936, DTXSID10189193, 2,3-dihydroxy-6-methyl-5,8-dioxo-4-propan-2-ylnaphthalene-1-carbaldehyde, 2,3-dihydroxy-6-methyl-5,8-dioxo-4-(propan-2-yl)-5,8-dihydronaphthalene-1-carbaldehyde, Para-Hemigossypolone, CHEMBL1988313, DTXCID40111684, CHEBI:174602, NSC-650936, NCI60_017780, 8-formyl-6,7-dihydroxy-5-isopropyl-3-methylnaphthoquinone, 5-Formyl-6,7-dihydroxy-8-isopropyl-2-methyl-1,4-naphthoquinone, 2,3-dihydroxy-4-isopropyl-6-methyl-5,8-dioxo-naphthalene-1-carbaldehyde, 2,3-Dihydroxy-4-isopropyl-6-methyl-5,8-dioxo-5,8-dihydro-1-naphthalenecarbaldehyde, 5,8-Dihydro-2,3-dihydroxy-6-methyl-4-(1-methylethyl)-5,8-dioxo-1-naphthalenecarboxaldehyde, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | O=CccC=O)C=CC=O)c6ccc%10O))O))CC)C)))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dihydroxy-6-methyl-5,8-dioxo-4-propan-2-ylnaphthalene-1-carbaldehyde |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Inchi Key | CERPPXZGSNEVMI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 5,8-Dihydro-2,3-dihydroxy-6-methyl-4-(1-methylethyl)-5,8-dioxo-1-naphthalenecarboxaldehyde, 9ci, 5-Formyl-6,7-dihydroxy-8-isopropyl-2-methyl-1,4-naphthoquinone, Para-hemigossypolone, hemigossypolone |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)ccC1=O, cC=O, cO |
| Compound Name | Hemigossypolone |
| Kingdom | Organic compounds |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| 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/C15H14O5/c1-6(2)10-12-11(8(5-16)14(19)15(10)20)9(17)4-7(3)13(12)18/h4-6,19-20H,1-3H3 |
| Smiles | CC1=CC(=O)C2=C(C(=C(C(=C2C1=O)C(C)C)O)O)C=O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Gossypium Hirsutum (Plant) Rel Props:Reference:ISBN:9788185042084