Isocordoin
PubChem CID: 6251270
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| Compound Synonyms | isocordoin, 52601-05-5, (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-phenylprop-2-en-1-one, (E)-1-(2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-phenylprop-2-en-1-one, 51619-57-9, NSC270890, CHEMBL460618, SCHEMBL24075559, CHEBI:185940, 2',4'-Dihydroxy-3'-prenylchalcone, LMPK12120007, FI65477, NSC-270890, (E)-1-(2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl)-3-phenyl-2-propen-1-one, 2-Propen-1-one, 1-(2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl)-3-phenyl-, (E)-, DB-289720, (2E)-1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl ]-3-phenyl-2-propen-1-one, 1-(2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-phenylprop-2-en-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | CC=CCccO)cccc6O))C=O)/C=C/cccccc6))))))))))))))))C |
| Heavy Atom Count | 23.0 |
| 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 | 442.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-phenylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHWWSUSAPRACBZ-FMIVXFBMSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -4.646 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.554 |
| Synonyms | flemistrictin a, isocordoin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(c)=O, cO |
| Compound Name | Isocordoin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 308.4 |
| 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 | -5.247824356521739 |
| Inchi | InChI=1S/C20H20O3/c1-14(2)8-10-16-19(22)13-11-17(20(16)23)18(21)12-9-15-6-4-3-5-7-15/h3-9,11-13,22-23H,10H2,1-2H3/b12-9+ |
| Smiles | CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=CC=C2)O)C |
| 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 Drimys Winteri (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Helichrysum Arenarium (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rubus Chroosepalus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ventilago Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all