4H-1-Benzopyran-4-one, 8-(2,5-dihydro-5,5-dimethyl-2-oxo-3-furanyl)-7-methoxy-2-phenyl-
PubChem CID: 156338
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| Compound Synonyms | Apollinin, 4H-1-Benzopyran-4-one, 8-(2,5-dihydro-5,5-dimethyl-2-oxo-3-furanyl)-7-methoxy-2-phenyl-, 75425-28-4, DTXSID90226353, DTXCID90148844 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1C1CCCC2C(C)CC(C3CCCCC3)CC21 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6C=CCOC5=O)))C)C)))))occc6=O)))cccccc6 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1CCOC1O |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(5,5-dimethyl-2-oxofuran-3-yl)-7-methoxy-2-phenylchromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H18O5 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1c1cccc2c(=O)cc(-c3ccccc3)oc12 |
| Inchi Key | SKQPIWMUDPBWMV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | apollinine |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC1=CCOC1=O, cOC, coc |
| Compound Name | 4H-1-Benzopyran-4-one, 8-(2,5-dihydro-5,5-dimethyl-2-oxo-3-furanyl)-7-methoxy-2-phenyl- |
| Exact Mass | 362.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.4 |
| 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/C22H18O5/c1-22(2)12-15(21(24)27-22)19-17(25-3)10-9-14-16(23)11-18(26-20(14)19)13-7-5-4-6-8-13/h4-12H,1-3H3 |
| Smiles | CC1(C=C(C(=O)O1)C2=C(C=CC3=C2OC(=CC3=O)C4=CC=CC=C4)OC)C |
| 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 Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9788171360536