2,3-Dihydro-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
PubChem CID: 321346
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| Compound Synonyms | 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, 13238-06-7, Naringenin 7,4'-dimethyl ether, 5-Hydroxy-4',7-dimethoxyflavanone, 102101-05-3, 5-Hydroxy-2,3-dihydro-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, NSC271635, CHEMBL462909, SCHEMBL16710295, CHEBI:157737, CKEXCBVNKRHAMX-UHFFFAOYSA-N, 5-hydroxy-7,4'-dimethoxyflavanone, 7,4'-Dimethoxy-5-hydroxyflavanone, FLAVONE B646854K029, LMPK12140574, AKOS032948606, NSC-271635, PD125637, DB-118462, 5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one #, 2,3-Dihydro-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 112-593-4 |
|---|---|
| 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 | COcccccc6))CCC=O)ccO6)cccc6O)))OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P47199 |
| Iupac Name | 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O5 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKEXCBVNKRHAMX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2352941176470588 |
| Logs | -5.027 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.178 |
| Synonyms | flavone, 5-hydroxy-7,4'-dimethoxy, naringenin-7,4'-dimethyl ether |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 2,3-Dihydro-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| 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 | -3.9046583636363636 |
| Inchi | InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3 |
| Smiles | COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)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 Cajanus Cajan (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Carpesium Longifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Laggera Pterodonta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all