Sisafolin
PubChem CID: 44257545
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| Compound Synonyms | Sisafolin, 5,4'-Dihydroxy-7,2'-dimethoxy-6-formyl-4-phenylcoumarin, LMPK12100036, 35290-13-2, DB-263588, 5-Hydroxy-4-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2-oxo-2H-1-benzopyran-6-carbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C(C2CCCCC2)C1 |
| Np Classifier Class | Neoflavonoids |
| Deep Smiles | COcccO)ccc6ccc=O)occ6cO)ccc6)OC)))C=O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Neoflavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2CCCCC2O1 |
| Classyfire Subclass | Neoflavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-4-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2-oxochromene-6-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)c2ccccc2o1 |
| Inchi Key | ZXKVXOALVPANGD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | sisafolin |
| Esol Class | Soluble |
| Functional Groups | c=O, cC=O, cO, cOC, coc |
| Compound Name | Sisafolin |
| Exact Mass | 342.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 342.3 |
| 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/C18H14O7/c1-23-13-5-9(20)3-4-10(13)11-6-16(21)25-15-7-14(24-2)12(8-19)18(22)17(11)15/h3-8,20,22H,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)O)C2=CC(=O)OC3=CC(=C(C(=C23)O)C=O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Latifolia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084