2-(4-Hydroxyphenyl)-3,5,7-trimethoxy-4H-1-benzopyran-4-one
PubChem CID: 14414499
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| Compound Synonyms | 59259-80-2, Kaempferol 3,5,7-trimethyl ether, 2-(4-Hydroxyphenyl)-3,5,7-trimethoxy-4H-chromen-4-one, 2-(4-Hydroxyphenyl)-3,5,7-trimethoxy-4H-1-benzopyran-4-one, CHEMBL166029, SCHEMBL15635199, DTXSID10559978, 2-(4-HYDROXYPHENYL)-3,5,7-TRIMETHOXYCHROMEN-4-ONE, LMPK12112691 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccOC))ccc6)occc6=O))OC)))cccccc6))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxyphenyl)-3,5,7-trimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGOJYRXQNKPQOD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.034 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.923 |
| Synonyms | kaempferol-3,5,7-trimethyl ether |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 2-(4-Hydroxyphenyl)-3,5,7-trimethoxy-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| 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 | -3.598017333333333 |
| Inchi | InChI=1S/C18H16O6/c1-21-12-8-13(22-2)15-14(9-12)24-17(18(23-3)16(15)20)10-4-6-11(19)7-5-10/h4-9,19H,1-3H3 |
| Smiles | COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC=C(C=C3)O)OC |
| 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 Damnacanthus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Albus (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Senna Italica (Plant) Rel Props:Source_db:npass_chem_all