Flavanone, 3,5,7-trihydroxy-4'-methoxy-
PubChem CID: 586387
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| Compound Synonyms | Flavanone, 3,5,7-trihydroxy-4'-methoxy-, CHEMBL480655, CKDYDMSDCNQHEB-UHFFFAOYSA-N, MFA22559, 5,7-dihydroxy-4' -methoxydihydroflavonol, Q3027878, 3,5,7-Trihydroxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one # |
|---|---|
| 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 | Dihydroflavonols |
| Deep Smiles | COcccccc6))COcccO)ccc6C=O)C%10O))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Description | Aromadendrin 4'-methyl ether is a member of the class of compounds known as 4'-o-methylated flavonoids. 4'-o-methylated flavonoids are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Aromadendrin 4'-methyl ether is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Aromadendrin 4'-methyl ether can be found in almond, european plum, and sour cherry, which makes aromadendrin 4'-methyl ether a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKDYDMSDCNQHEB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.734 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.176 |
| Synonyms | 3,5,7-Trihydroxy-4'-methoxyflavanone, 5,7-Dihydroxy-4'-methoxydihydroflavonol, Aromadendrin 4'-methyl ether, Dihydrokaempferide, Flavanone, 3,5,7-trihydroxy-4'-methoxy-, dihydrokaempferide |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Flavanone, 3,5,7-trihydroxy-4'-methoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.012684763636363 |
| Inchi | InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,15-18,20H,1H3 |
| Smiles | COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)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 Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Salix Caprea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729