Epurpurin A
PubChem CID: 10764807
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| Compound Synonyms | Epurpurin A, (2Z,3Z)-2,3-bis[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]butanedinitrile, (2Z,3Z)-2,3-bis((4-hydroxy-3-(3-methylbut-2-enyl)phenyl)methylidene)butanedinitrile, CHEBI:204582, 185954-06-7 |
|---|---|
| Ghose Rule | False |
| 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)CC=CC)C)))))O))))))/C#N |
| Heavy Atom Count | 32.0 |
| Scaffold Graph Node Level | C1CCC(CCCCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,3Z)-2,3-bis[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]butanedinitrile |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H28N2O2 |
| Scaffold Graph Node Bond Level | C(C=Cc1ccccc1)=Cc1ccccc1 |
| Inchi Key | HLKVIBAPKJHKOQ-RYQLWAFASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | purpurin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c/C=C(C#N)/C(C#N)=C/c, cO |
| Compound Name | Epurpurin A |
| Exact Mass | 424.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.215 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 424.5 |
| Gi Absorption | False |
| 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/C28H28N2O2/c1-19(2)5-9-23-13-21(7-11-27(23)31)15-25(17-29)26(18-30)16-22-8-12-28(32)24(14-22)10-6-20(3)4/h5-8,11-16,31-32H,9-10H2,1-4H3/b25-15+,26-16+ |
| Smiles | CC(=CCC1=C(C=CC(=C1)/C=C(/C(=C/C2=CC(=C(C=C2)O)CC=C(C)C)/C#N)\C#N)O)C |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9788171360536