Derricin
PubChem CID: 6052009
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| Compound Synonyms | Derricin, 38965-77-4, (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-phenylprop-2-en-1-one, Acrylophenone, 2'-hydroxy-4'-methoxy-3'-(3-methyl-2-butenyl)-3-phenyl-, (E)-, 2-Propen-1-one, 1-(2-hydroxy-4-methoxy-3-(3-methyl-2-butenyl)phenyl)-3-phenyl-, (E)-, trans-1-(2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)phenyl)-3-phenyl-2-propen-1-one, (E)-1-(2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl)-3-phenylprop-2-en-1-one, CHEMBL455982, SCHEMBL22979478, CHEBI:137773, LMPK12120009, NSC270895, NSC-270895, 34211-25-1, TRANS-1-(2-HYDROXY-4-METHOXY-3-(3-METHYL-2-BUTENYL)PHENYL)-3-PHENYL-2- PROPEN-1-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccccc6CC=CC)C)))))O))C=O)/C=C/cccccc6 |
| Heavy Atom Count | 24.0 |
| 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 | 456.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-phenylprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Inchi Key | HMGRVRIPKPTWTO-JLHYYAGUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | derricin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(c)=O, cO, cOC |
| Compound Name | Derricin |
| Exact Mass | 322.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.4 |
| 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 |
| Inchi | InChI=1S/C21H22O3/c1-15(2)9-11-18-20(24-3)14-12-17(21(18)23)19(22)13-10-16-7-5-4-6-8-16/h4-10,12-14,23H,11H2,1-3H3/b13-10+ |
| Smiles | CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=CC=C2)OC)C |
| 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 Derris Benthamii (Plant) Rel Props:Reference:ISBN:9770972795006