Isosakuranetin
PubChem CID: 160481
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| Compound Synonyms | Isosakuranetin, 480-43-3, 4'-Methylnaringenin, Isosakutanetin, 5,7-Dihydroxy-4'-methoxyflavanone, Citrifoliol, 4'-methoxy-5,7-dihydroxyflavanone, UNII-U02X7TF8UA, naringenin 4'-methyl ether, U02X7TF8UA, CHEBI:27552, (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, EINECS 207-551-8, (S)-5,7-dihydroxy-2-(4-methoxyphenyl)chroman-4-one, CHEMBL470266, (S)-2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4-benzopyrone, 4'-Methoxy-5,7-dihydroxyflavonone, (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-, (S)-, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-, (2S)-, 4'-methoxy-5,7-dihydroxy flavanone, naringenin 4''-methyl ether, SCHEMBL676015, MEGxp0_001686, ACon1_000171, GTPL10299, DTXSID60963980, (2S)-naringenin 4'-methyl ether, GLXC-14373, HY-N2131, 5,7-dihydroxy-4''-methoxyflavanone, BDBM50325673, LMPK12140355, s9438, AKOS032948348, CCG-208396, FI65633, NCGC00163576-01, NCGC00163576-02, AC-34925, MS-24084, CS-0018682, NS00042921, C05334, AA-504/32626001, SR-05000002273, Q3459109, SR-05000002273-2, BRD-K19341706-001-01-7, (S)-2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, (2S)-2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one, 207-551-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccccc6))[C@@H]CC=O)ccO6)cccc6O)))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P80457, n.a., P05177, P04798, Q16678, P51450, P02791, O42275, P81908, P0DTD1 |
| Iupac Name | (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT208, NPT1603, NPT1604 |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMUJXQRRKBLVOO-AWEZNQCLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.86 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.436 |
| Synonyms | isosakuranetin, naringenin 4'-methyl ether |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Isosakuranetin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| 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 | -3.7013117428571425 |
| Inchi | InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O |
| Nring | 4.0 |
| 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 Chromolaena Odorata (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corymbia Maculata (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Eriodictyon Californicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Reference:ISBN:9788172363178