(8-Hydroxy-2,6-dimethoxy-9-oxoxanthen-3-yl) acetate
PubChem CID: 69864507
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL6683509 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COcccO)ccc6)occc6=O))cccc6)OC=O)C))))OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8-hydroxy-2,6-dimethoxy-9-oxoxanthen-3-yl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O7 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | PLYMOHQSBQHXTR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | laxanthone iii |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, cOC(C)=O, coc |
| Compound Name | (8-Hydroxy-2,6-dimethoxy-9-oxoxanthen-3-yl) acetate |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| 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/C17H14O7/c1-8(18)23-14-7-12-10(6-13(14)22-3)17(20)16-11(19)4-9(21-2)5-15(16)24-12/h4-7,19H,1-3H3 |
| Smiles | CC(=O)OC1=C(C=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)OC)OC |
| 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