(6-Acetyloxy-1-hydroxy-7-methoxy-9-oxoxanthen-3-yl) acetate
PubChem CID: 69866098
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| Compound Synonyms | SCHEMBL6687375 |
|---|---|
| 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 | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COcccccc6OC=O)C)))))occc6=O))cO)ccc6)OC=O)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6-acetyloxy-1-hydroxy-7-methoxy-9-oxoxanthen-3-yl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O8 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | RAWBNUCTHOCPPS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3,6-diacetoxy-1-hydroxy-7-methoxy-xanthen-9-one, laxanthone ii |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, cOC(C)=O, coc |
| Compound Name | (6-Acetyloxy-1-hydroxy-7-methoxy-9-oxoxanthen-3-yl) acetate |
| Exact Mass | 358.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 358.3 |
| 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/C18H14O8/c1-8(19)24-10-4-12(21)17-16(5-10)26-13-7-15(25-9(2)20)14(23-3)6-11(13)18(17)22/h4-7,21H,1-3H3 |
| Smiles | CC(=O)OC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)OC(=O)C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Reference:ISBN:9788171360536