Milletenone
PubChem CID: 42607652
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| Compound Synonyms | Milletenone, LMPK12120401, (Z)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)-3-hydroxyprop-2-en-1-one, 55303-87-2 |
|---|---|
| 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 | CC(CCC1CCC2CCCC2C1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccccc6)OC)))C=O)/C=C/cccccc6)OCO5))))))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCC2OCOC2C1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)-3-hydroxyprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFEZQKKSZCXUBX-ZROIWOOFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.798 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.899 |
| Synonyms | milletenone |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)/C=C(/c)O, cOC |
| Compound Name | Milletenone |
| 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 | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.076484 |
| Inchi | InChI=1S/C18H16O6/c1-21-12-4-5-13(17(8-12)22-2)15(20)9-14(19)11-3-6-16-18(7-11)24-10-23-16/h3-9,19H,10H2,1-2H3/b14-9- |
| Smiles | COC1=CC(=C(C=C1)C(=O)/C=C(/C2=CC3=C(C=C2)OCO3)\O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Millettia Peguensis (Plant) Rel Props:Reference:ISBN:9788172362461