Falciformin
PubChem CID: 14563011
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| Compound Synonyms | Falciformin, LMPK12140100, 5-(3-hydroxy-2-methylbut-3-en-2-yl)-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one, 102275-31-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccccc6CC=C)O))C)C)))C=O)CCO6)cccccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(3-hydroxy-2-methylbut-3-en-2-yl)-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O4 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | XHMVNELCFXCQCN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | falciformin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)O, cC(C)=O, cOC |
| Compound Name | Falciformin |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| 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/C21H22O4/c1-13(22)21(2,3)20-17(24-4)11-10-16-19(20)15(23)12-18(25-16)14-8-6-5-7-9-14/h5-11,18,22H,1,12H2,2-4H3 |
| Smiles | CC(C)(C1=C(C=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)OC)C(=C)O |
| 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 Falciformis (Plant) Rel Props:Reference:ISBN:9788185042138