Kaempferol 5-methyl ether
PubChem CID: 5319694
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| Compound Synonyms | Kaempferol 5-methyl ether, 22044-80-0, 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one, SCHEMBL15635189, DTXSID60415757, LMPK12112539, 4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-, AKOS030553044, FS-7772 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccO)ccc6c=O)cco6)cccccc6))O))))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWWRUVANJRMPKX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.582 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.407 |
| Synonyms | kaempferol-5-methyl ether |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Kaempferol 5-methyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| 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 |
| Esol | -3.191431018181818 |
| Inchi | InChI=1S/C16H12O6/c1-21-11-6-10(18)7-12-13(11)14(19)15(20)16(22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3 |
| Smiles | COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O |
| Nring | 3.0 |
| 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 Ageratina Ligustrina (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Diospyros Lotus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhododendron Mucronulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all