1-(1-Hydroxy-5,7,8-trimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl acetate
PubChem CID: 90477921
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C1C |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COcccOC))ccc6OC)))C=CC=O)C6=O)))CCOC=O)C)))C))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1O |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(1-hydroxy-5,7,8-trimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl acetate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H20O8 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccccc2C1=O |
| Inchi Key | BBMJALGKCLSLAE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 4-naphthaquinone (maderone), maderone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(O)ccC(=O)C1=O, COC(C)=O, cOC |
| Compound Name | 1-(1-Hydroxy-5,7,8-trimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl acetate |
| Exact Mass | 364.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 364.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H20O8/c1-8(26-9(2)19)6-10-15(20)14-13(17(22)16(10)21)11(23-3)7-12(24-4)18(14)25-5/h7-8,20H,6H2,1-5H3 |
| Smiles | CC(CC1=C(C2=C(C(=CC(=C2OC)OC)OC)C(=O)C1=O)O)OC(=O)C |
| 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 Ventilago Denticulata (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Ventilago Maderaspatana (Plant) Rel Props:Reference:ISBN:9788185042138