Calomelanol D
PubChem CID: 44259049
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| Compound Synonyms | Calomelanol D, 3,5-dihydroxy-2-(4-hydroxyphenyl)-10-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione, 3,5-dihydroxy-2-(4-hydroxyphenyl)-10-phenyl-9,10-dihydropyrano(2,3-h)chromene-4,8-dione, CHEBI:166624, LMPK12111991, 141897-14-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3C(C)CC(C4CCCCC4)CC3C2C(C2CCCCC2)C1 |
| Np Classifier Class | Flavonols, Neoflavonoids |
| Deep Smiles | O=COcccO)ccc6CC%10)cccccc6))))))))occc6=O))O))cccccc6))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2C(CCC3C(O)CC(C4CCCCC4)OC32)O1 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-2-(4-hydroxyphenyl)-10-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H16O7 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)c2c(ccc3c(=O)cc(-c4ccccc4)oc23)O1 |
| Inchi Key | GQAGUHWGUCXTSY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | calomelanol d |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC(C)=O, coc |
| Compound Name | Calomelanol D |
| Exact Mass | 416.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H16O7/c25-14-8-6-13(7-9-14)23-22(29)21(28)20-16(26)11-17-19(24(20)31-23)15(10-18(27)30-17)12-4-2-1-3-5-12/h1-9,11,15,25-26,29H,10H2 |
| Smiles | C1C(C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC1=O)C5=CC=CC=C5 |
| 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