5-O-Methylleridol
PubChem CID: 42607881
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5-O-Methylleridol, CHEBI:184881, LMPK12140200, 6-(hydroxymethyl)-5,7-dimethoxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | OCccOC))cC)ccc6OC)))C=O)CCO6)cccccc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(hydroxymethyl)-5,7-dimethoxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O5 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | ZHZVKKUTTLMHKX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 5-o-methylleridol |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cOC |
| Compound Name | 5-O-Methylleridol |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| 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/C19H20O5/c1-11-17(22-2)13(10-20)19(23-3)16-14(21)9-15(24-18(11)16)12-7-5-4-6-8-12/h4-8,15,20H,9-10H2,1-3H3 |
| Smiles | CC1=C2C(=C(C(=C1OC)CO)OC)C(=O)CC(O2)C3=CC=CC=C3 |
| 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 Petiveria Alliacea (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461