Toddacoumaquinone
PubChem CID: 10046907
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| Compound Synonyms | Toddacoumaquinone, 142878-03-3, CHEMBL3236000, 8-(5,7-dimethoxy-2-oxochromen-8-yl)-2-methoxy-6-methylnaphthalene-1,4-dione, BDBM50008744, AKOS040735838, FS-7945, 8-(5,7-Dimethoxy-2-oxo-2H-chromen-8-yl)-2-methoxy-6-methylnaphthalene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(C3CCCC4C(C)CCC(C)C43)C2C1 |
| Np Classifier Class | Naphthoquinones, Simple coumarins |
| Deep Smiles | COC=CC=O)ccC6=O))cccc6)C)))ccOC))cccc6oc=O)cc6))))))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC2CCCC(C3CCCC4C(O)CCC(O)C43)C2O1 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q08499 |
| Iupac Name | 8-(5,7-dimethoxy-2-oxochromen-8-yl)-2-methoxy-6-methylnaphthalene-1,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H18O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2c1cccc2-c1cccc2ccc(=O)oc12 |
| Inchi Key | SQTLGMZYHSFVGI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | toddacoumaquinone |
| Esol Class | Moderately soluble |
| Functional Groups | COC1=CC(=O)ccC1=O, c=O, cOC, coc |
| Compound Name | Toddacoumaquinone |
| Exact Mass | 406.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.4 |
| 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/C23H18O7/c1-11-7-13-15(24)9-18(29-4)22(26)20(13)14(8-11)21-17(28-3)10-16(27-2)12-5-6-19(25)30-23(12)21/h5-10H,1-4H3 |
| Smiles | CC1=CC(=C2C(=C1)C(=O)C=C(C2=O)OC)C3=C(C=C(C4=C3OC(=O)C=C4)OC)OC |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes, Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Source_db:npass_chem_all