Pogopyrone A
PubChem CID: 54698096
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| Compound Synonyms | Pogopyrone A, POGOPYRONE-A, NSC374527, NSC-374527 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1C(C)CCC1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | CcccO)cc=O)o6))C=O)/C=C/cccccc6))))))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCOC1O |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6-methylpyran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1cccoc1=O |
| Inchi Key | HPYSFAOVSHADSB-FLIBITNWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | pogopyrone a, pogopyrones a |
| Esol Class | Soluble |
| Functional Groups | c=O, cC(=O)/C=C(/c)O, cO, coc |
| Compound Name | Pogopyrone A |
| Exact Mass | 272.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 272.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H12O5/c1-9-7-12(17)14(15(19)20-9)13(18)8-11(16)10-5-3-2-4-6-10/h2-8,16-17H,1H3/b11-8- |
| Smiles | CC1=CC(=C(C(=O)O1)C(=O)/C=C(/C2=CC=CC=C2)\O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Reference:ISBN:9780387706375