Epurpurin B
PubChem CID: 10641999
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Epurpurin B, (2Z,3Z)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile, (2Z,3Z)-2-((4-hydroxy-3-(3-methylbut-2-enyl)phenyl)methylidene)-3-((4-hydroxyphenyl)methylidene)butanedinitrile, CHEBI:209627, 185954-07-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCCC2CCCCC2)CC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#C/C=Ccccccc6)CC=CC)C)))))O))))))/C=C/cccccc6))O))))))/C#N |
| Heavy Atom Count | 27.0 |
| Scaffold Graph Node Level | C1CCC(CCCCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,3Z)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H20N2O2 |
| Scaffold Graph Node Bond Level | C(C=Cc1ccccc1)=Cc1ccccc1 |
| Inchi Key | MEHGRNDEWRTQNA-VZLKJUJQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | purpurin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c/C=C(C#N)/C(C#N)=C/c, cO |
| Compound Name | Epurpurin B |
| Exact Mass | 356.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H20N2O2/c1-16(2)3-7-19-12-18(6-10-23(19)27)13-21(15-25)20(14-24)11-17-4-8-22(26)9-5-17/h3-6,8-13,26-27H,7H2,1-2H3/b20-11+,21-13+ |
| Smiles | CC(=CCC1=C(C=CC(=C1)/C=C(\C#N)/C(=C/C2=CC=C(C=C2)O)/C#N)O)C |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9788171360536