Melafolone
PubChem CID: 5319329
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| Compound Synonyms | Melafolone, 129724-42-1, [2,4-dihydroxy-3,6-dimethoxy-5-[(E)-3-phenylprop-2-enoyl]phenyl] 2-methylbutanoate, 2,4-Dihydroxy-3,6-dimethoxy-5-[(2E)-3-phenyl-2-propenoyl]phenyl 2-methylbutanoate, GLXC-20468, LMPK12120357 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | CCCC=O)OccOC))cC=O)/C=C/cccccc6)))))))))ccc6O))OC)))O)))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2,4-dihydroxy-3,6-dimethoxy-5-[(E)-3-phenylprop-2-enoyl]phenyl] 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O7 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BICSVVFMOSJUCU-VAWYXSNFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.789 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.79 |
| Synonyms | melafolone |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC, cOC(C)=O |
| Compound Name | Melafolone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.945454296551724 |
| Inchi | InChI=1S/C22H24O7/c1-5-13(2)22(26)29-21-18(25)20(28-4)17(24)16(19(21)27-3)15(23)12-11-14-9-7-6-8-10-14/h6-13,24-25H,5H2,1-4H3/b12-11+ |
| Smiles | CCC(C)C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)/C=C/C2=CC=CC=C2)OC |
| Nring | 2.0 |
| 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 Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Persicaria Lapathifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polygonum Lapathifolium (Plant) Rel Props:Source_db:npass_chem_all