2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone
PubChem CID: 14188385
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| Compound Synonyms | 2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone, LMPK12120215, 116107-09-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccO)ccc6C=O)/C=C/cccccc6))))))))))O))CC=CC)C |
| Heavy Atom Count | 25.0 |
| 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 | 486.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-6-methoxy-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 | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GAIPTWIUKUYUNA-ZRDIBKRKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.887 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.547 |
| Synonyms | 2',4'-dihydroxy-6'-methoxy-3'-prenylchalcone, 2',4'-dihydroxy-6'-methoxy-3'-prenylchcone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(c)=O, cO, cOC |
| Compound Name | 2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| 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 | -5.3181986000000006 |
| Inchi | InChI=1S/C21H22O4/c1-14(2)9-11-16-18(23)13-19(25-3)20(21(16)24)17(22)12-10-15-7-5-4-6-8-15/h4-10,12-13,23-24H,11H2,1-3H3/b12-10+ |
| Smiles | CC(=CCC1=C(C(=C(C=C1O)OC)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 Baileya Multiradiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erigeron Linifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Hyssopifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Reference:ISBN:9788172360818 - 5. Outgoing r'ship
FOUND_INto/from Maytenus Horrida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Miconia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Onoseris Lopezii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Picea Breweriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Populus Grandidentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Sinoadina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Virola Elongata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all