Calomelanol J
PubChem CID: 13842400
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| Compound Synonyms | Calomelanol J, 3,4,7,8-Tetrahydro-5-hydroxy-4,8-diphenyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-2,6-dione, 5-hydroxy-4,8-diphenyl-3,4,7,8-tetrahydropyrano(3,2-g)chromene-2,6-dione, 5-hydroxy-4,8-diphenyl-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione, LMPK12140205, 143291-31-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CC(C4CCCCC4)CC(C)C3CC2C(C2CCCCC2)C1 |
| Np Classifier Class | Neoflavonoids |
| Deep Smiles | O=COcccOCCC=O)c6cc%10CC%14)cccccc6))))))))O)))))cccccc6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2CC3C(O)CC(C4CCCCC4)OC3CC2O1 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-4,8-diphenyl-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H18O5 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)c2cc3c(cc2O1)OC(c1ccccc1)CC3=O |
| Inchi Key | ZNAYOLWBEXMRIR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | calomelanol j |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO, cOC, cOC(C)=O |
| Compound Name | Calomelanol J |
| Exact Mass | 386.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 386.4 |
| 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/C24H18O5/c25-17-12-18(15-9-5-2-6-10-15)28-20-13-19-22(24(27)23(17)20)16(11-21(26)29-19)14-7-3-1-4-8-14/h1-10,13,16,18,27H,11-12H2 |
| Smiles | C1C(C2=C(C3=C(C=C2OC1=O)OC(CC3=O)C4=CC=CC=C4)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