Gardenin E
PubChem CID: 3084508
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| Compound Synonyms | Gardenin E, 29550-07-0, 3',5,5'-Trihydroxy-4',6,7,8-tetramethoxyflavone, UNII-1P0VUS02QZ, 1P0VUS02QZ, 2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one, GARDENIN E [MI], Flavone, 3',5,5'-trihydroxy-4',6,7,8-tetramethoxy-, DTXSID90183735, 4H-1-Benzopyran-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-, 2-(3,5-Dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-1-benzopyran-4-one, FLAVONE, 3',5,5'-TRIHYDROXY-4',6,7,8-TETRAMETHOXY, SCHEMBL2139264, DTXCID30106226, CHEBI:196372, LMPK12111487, Q27252699 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COccO)cccc6O)))ccc=O)cco6)cOC))ccc6O))OC)))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O9 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKCHTMJVPXNXSA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.736 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.34 |
| Synonyms | gardenin e |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Gardenin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 390.3 |
| 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 | -3.461789942857143 |
| Inchi | InChI=1S/C19H18O9/c1-24-15-10(21)5-8(6-11(15)22)12-7-9(20)13-14(23)17(25-2)19(27-4)18(26-3)16(13)28-12/h5-7,21-23H,1-4H3 |
| Smiles | COC1=C(C=C(C=C1O)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)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 Ceriscoides Turgida (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Gardenia Gummifera (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Gardenia Resinifera (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Polygala Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rhamnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Salvia Mirzayanii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tamarix Dioica (Plant) Rel Props:Reference:ISBN:9788185042145