7-Hydroxy-5-methoxy-2-phenylchroman-4-one
PubChem CID: 4053302
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| Compound Synonyms | 1090-65-9, 7-Hydroxy-5-methoxy-2-phenylchroman-4-one, 7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one, 2,3-Dihydro-7-hydroxy-5-methoxy-2-phenyl-4H-1-benzopyran-4-one, 5-Methoxy-7-hydroxyflavanone, 7-hydroxy-5-methoxy-2-phenyl-chroman-4-one, (2S)-Alpinetin, CHEMBL427218, MEGxp0_000549, SCHEMBL1460823, DTXSID30398801, CHEBI:192656, QQQCWVDPMPFUGF-UHFFFAOYSA-N, LMPK12140215, AKOS015914785, AC-20180, DB-048913, NS00066974, AA-504/20990013, AA-504/21003038, B2703-091011, 7-hydroxy-5-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one |
|---|---|
| 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 | COcccO)ccc6C=O)CCO6)cccccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q15118 |
| Iupac Name | 7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O4 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQQCWVDPMPFUGF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.698 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.747 |
| Synonyms | alpinetin |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 7-Hydroxy-5-methoxy-2-phenylchroman-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| 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 |
| Esol | -3.4972608 |
| Inchi | InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3 |
| Smiles | COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)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 Alpinia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Amomum Subulatum (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360481; ISBN:9788172362140; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Sieberi (Plant) Rel Props:Reference:ISBN:9788172362300 - 5. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Reference:ISBN:9788185042138