2,7-Dihydroxy-3-methyl-5-isopropyl-8-formyl-1,4-naphthoquinone
PubChem CID: 11108542
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| Compound Synonyms | bombaxquinone, CHEMBL249668, 2,7-Dihydroxy-3-methyl-5-isopropyl-8-formyl-1,4-naphthoquinone, 2,7-dihydroxy-8-formyl-5-isopropyl-3-methyl-1,4-naphthoquinone, 2,5-dihydroxy-6-methyl-7,8-dioxo-4-propan-2-ylnaphthalene-1-carbaldehyde |
|---|---|
| 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 | CC1CCC2CCCCC2C1C |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | O=CccO)cccc6C=O)C=O)C=C6O))C))))))CC)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dihydroxy-6-methyl-7,8-dioxo-4-propan-2-ylnaphthalene-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O5 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccccc2C1=O |
| Inchi Key | JTVDNILHBSBEFN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2,7-dihydroxy-8-formyl-5-isopropyl-3-methyl-1,4-naphthaquinone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(O)ccC(=O)C1=O, cC=O, cO |
| Compound Name | 2,7-Dihydroxy-3-methyl-5-isopropyl-8-formyl-1,4-naphthoquinone |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H14O5/c1-6(2)8-4-10(17)9(5-16)12-11(8)13(18)7(3)14(19)15(12)20/h4-6,17-18H,1-3H3 |
| Smiles | CC1=C(C2=C(C(=C(C=C2C(C)C)O)C=O)C(=O)C1=O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Ceiba Pentandra (Plant) Rel Props:Reference:ISBN:9770972795006