Calomelanol G
PubChem CID: 42607961
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| Compound Synonyms | Calomelanol G, 3,4,7,8-Tetrahydro-5-hydroxy-4-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-2H,6H-benzo[1,2-b:5,4-b']dipyran-2,6-dione, LMPK12140353 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CC(C4CCCCC4)CC(C)C3CC2C(C2CCCCC2)C1 |
| Np Classifier Class | Neoflavonoids |
| Deep Smiles | COcccccc6))CCC=O)ccO6)cccc6O))CCC=O)O6)))cccccc6))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2CC3C(O)CC(C4CCCCC4)OC3CC2O1 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-4-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H20O7 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)c2cc3c(cc2O1)OC(c1ccccc1)CC3=O |
| Inchi Key | DNOIKCRYNMLUFP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | calomelanol g |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO, cOC, cOC(C)=O |
| Compound Name | Calomelanol G |
| Exact Mass | 432.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H20O7/c1-30-16-8-4-14(5-9-16)19-11-18(27)24-21(31-19)12-20-23(25(24)29)17(10-22(28)32-20)13-2-6-15(26)7-3-13/h2-9,12,17,19,26,29H,10-11H2,1H3 |
| Smiles | COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C4C(=C3O)C(CC(=O)O4)C5=CC=C(C=C5)O |
| 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 Pityrogramma Calomelanos (Plant) Rel Props:Reference:ISBN:9788172362461